5-{4-[(2R,6R)-13-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]butyl}-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione hydrochloride

• ChemBase编号: 153719
• 分子式: C30H30ClN5O4S
• 平均质量: 592.1083
• 单一同位素质量: 591.17070315
• SMILES: COc1cccc2c1[C@@H]1CN(C[C@@H]1CO2)CCCCn1c(=O)c2c(c3c(s2)ncc(n3)c2ccccc2)[nH]c1=O.Cl
• Canonical SMILES: COc1cccc2c1[C@@H]1CN(C[C@@H]1CO2)CCCCn1c(=O)[nH]c2c(c1=O)sc1c2nc(cn1)c1ccccc1.Cl
• InChI: InChI=1S/C30H29N5O4S.ClH/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18;/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37);1H/t19-,20-;/m1./s1
• InChIKey: OFPMGRPQOZABPO-GZJHNZOKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2R,6R)-13-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]butyl}-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-4,6-dione hydrochloride
• IUPAC传统名: 5-{4-[(2R,6R)-13-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]butyl}-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-4,6-dione hydrochloride
• 别名: (3-[4-((3aR,9bR)-cis-9-methoxy-1,2,3,3a,4,9b-hexahydro-[1]-benzopyrano[3,4-c]Pyrrol-2-yl)butyl]-8-phenyl-pyrazino-[2′,3′:4,5]thieno [3,2-d]pyrimidine-2,4(1H,3H)-dione) hydrochloride; Fiduxosin hydrochloride

登记号

• MDL号: MFCD04974494
• PubChem SID: 162247858; 24278788
• PubChem CID: 172306

理论计算性质

• Acid pKa: 10.082643
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3157684
• LogD (pH = 7.4): 2.7181773
• Log P: 4.287018
• 摩尔折射率: 152.4313 cm^3
• 极化性: 59.525455 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble10 mg/mL; H2O: insoluble
• 外观: white solid

安全信息

• 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: 26-36
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146)

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C30H29N5O4S · HCl

详细说明

Sigma Aldrich - F4303

Biochem/physiol Actions
α1-Adrenoceptor antagonist.