(4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 767495
• 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)Cc1nc2c([nH]1)cc(cc2)C)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C23H32N4O2/c1-16-6-7-19-20(12-16)25-21(24-19)15-26-10-8-23(29)9-11-27(14-18(23)13-26)22(28)17-4-2-3-5-17/h6-7,12,17-18,29H,2-5,8-11,13-15H2,1H3,(H,24,25)/t18-,23-/m1/s1
• InChIKey: UBUVSXAWUZXICK-WZONZLPQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(6-methyl-1H-benzimidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 11.692391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.255247
• LogD (pH = 7.4): 1.659331
• Log P: 1.8260503
• 摩尔折射率: 112.9732 cm^3
• 极化性: 45.200096 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.24
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3