(1S,2S,7S,8R,12S,20R,24R,32R)-9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.012,20.013,18.030,36]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol dihydrochloride

• ChemBase编号: 131206
• 分子式: C40H45Cl2N3O6
• 平均质量: 734.7078
• 单一同位素质量: 733.26854154
• SMILES: c1cc(c2c3c1C[C@H]1[C@]4([C@]3(CCN1CC1CC1)[C@@H](O2)c1c(c2c([nH]1)[C@H]1[C@@]35CCN([C@H]([C@@]3(C2)O)Cc2c5c(c(cc2)O)O1)CC1CC1)C4)O)O.Cl.Cl
• Canonical SMILES: Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)Cc2c1[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)CC2CC2)ccc1O)O)CC1CC1.Cl.Cl
• InChI: InChI=1S/C40H43N3O6.2ClH/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19;;/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2;2*1H/t27-,28-,35+,36+,37+,38+,39-,40-;;/m1../s1
• InChIKey: JOJPJLHRMGPDPV-LZQROVCBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,8R,12S,20R,24R,32R)-9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^8,^1^4.0^1,^2^4.0^2,^3^2.0^4,^2^3.0^5,^2^1.0^7,^1^2.0^1^2,^2^0.0^1^3,^1^8.0^3^0,^3^6]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol dihydrochloride
• IUPAC传统名: (1S,2S,7S,8R,12S,20R,24R,32R)-9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^8,^1^4.0^1,^2^4.0^2,^3^2.0^4,^2^3.0^5,^2^1.0^7,^1^2.0^1^2,^2^0.0^1^3,^1^8.0^3^0,^3^6]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol dihydrochloride
• 别名: 去甲-BNI 二盐酸盐; 去甲-Binaltorphimine 二盐酸盐; nor-Binaltorphimine dihydrochloride

登记号

• CAS号: 105618-26-6
• MDL号: MFCD00069374
• PubChem SID: 162225484; 24278018
• PubChem CID: 11957626

理论计算性质

• Acid pKa: 9.838994
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.2741947
• LogD (pH = 7.4): 1.2327772
• Log P: 3.146057
• 摩尔折射率: 182.091 cm^3
• 极化性: 70.51559 Å^3
• 极化表面积: 121.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: artificial CSF: soluble2 mg/mL (prepare with sonication for 4 minutes); ethanol: soluble; H2O: soluble6.0 mg/mL (aqueous solutions are highly unstable and should be freshly prepared.)
• 外观: tan

安全信息

• RTECS编号: IO1320000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... OPRK1(4986)

详细说明

Sigma Aldrich - B109

Biochem/physiol Actions
高度选择性 κ-阿片受体拮抗剂。

Sigma Aldrich - N1771

Biochem/physiol Actions
Potent and highly selective κ opioid receptor antagonist.