(2R,6S,14R,15S,16R)-3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-triene-11,15-diol

• ChemBase编号: 166404
• 分子式: C28H39NO4
• 平均质量: 453.61356
• 单一同位素质量: 453.28790873
• SMILES: c1(c2c3c(cc1)C[C@@H]1C45[C@@]3([C@H]([C@]([C@H](C4)C(C(C)(C)C)(C)O)(O)CC5)O2)CCN1CC1CC1)O
• Canonical SMILES: Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C24CC[C@]1(O)[C@H](C2)C(C(C)(C)C)(O)C)CC1CC1
• InChI: InChI=1S/C28H39NO4/c1-24(2,3)25(4,31)19-14-26-9-10-28(19,32)23-27(26)11-12-29(15-16-5-6-16)20(26)13-17-7-8-18(30)22(33-23)21(17)27/h7-8,16,19-20,23,30-32H,5-6,9-15H2,1-4H3/t19-,20-,23-,25?,26?,27+,28+/m1/s1
• InChIKey: PVQDTNRTSUTFFF-AAAVBUIWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S,14R,15S,16R)-3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7,9,11-triene-11,15-diol
• IUPAC传统名: (2R,6S,14R,15S,16R)-3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7,9,11-triene-11,15-diol
• 别名: [5α,7α(S)]-17-(Cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-7-(1-hydroxy-1,2,2-trimethylpropyl)-6,14-ethenomorphinan-3,6-diol; 6-O-Desmethyl Buprenorphine

登记号

• CAS号: 130668-48-3
• PubChem SID: 162260537
• PubChem CID: 71315723

理论计算性质

• Acid pKa: 10.4151325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.05577726
• LogD (pH = 7.4): 0.9669743
• Log P: 2.906632
• 摩尔折射率: 127.0111 cm^3
• 极化性: 50.358246 Å^3
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• 外观: Off-White Solid
• 熔点: 139-142°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D291290

An intermediate in the production of Buprenorphine.