(4aR,8aR)-2-cyclopentanecarbonyl-7-(1H-indol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 460768
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c2c([nH]cc2)ccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1cc[nH]2)O)C1CCCC1
• InChI: InChI=1S/C23H31N3O2/c27-22(17-4-1-2-5-17)26-13-10-23(28)9-12-25(15-19(23)16-26)14-18-6-3-7-21-20(18)8-11-24-21/h3,6-8,11,17,19,24,28H,1-2,4-5,9-10,12-16H2/t19-,23-/m1/s1
• InChIKey: IVAKGFUNSIOKMM-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(1H-indol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(1H-indol-4-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(1H-indol-4-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2056783
• LogD (pH = 7.4): 0.32661667
• Log P: 2.0519662
• 摩尔折射率: 110.781 cm^3
• 极化性: 44.33383 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3