(4aR,8aR)-2-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 818971
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCn1cnc2c1cccc2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCn1cnc2c1cccc2)O)C1CCCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(18-5-1-2-6-18)26-12-10-23(29)9-11-25(15-19(23)16-26)13-14-27-17-24-20-7-3-4-8-21(20)27/h3-4,7-8,17-19,29H,1-2,5-6,9-16H2/t19-,23-/m1/s1
• InChIKey: KVJBIKYZEKVYEI-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[2-(1,3-benzodiazol-1-yl)ethyl]-7-cyclopentanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[2-(1H-benzimidazol-1-yl)ethyl]-7-(cyclopentylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7153709
• LogD (pH = 7.4): 0.12541994
• Log P: 1.5403862
• 摩尔折射率: 112.9781 cm^3
• 极化性: 45.20033 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.98
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4