(4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinolin-5-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 669643
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c2c(nccc2)ccc1)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1cccn2)O
• InChI: InChI=1S/C23H30N4O2/c28-22(26-11-1-2-12-26)27-14-9-23(29)8-13-25(16-19(23)17-27)15-18-5-3-7-21-20(18)6-4-10-24-21/h3-7,10,19,29H,1-2,8-9,11-17H2/t19-,23-/m1/s1
• InChIKey: QIMASAUMONVVMO-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinolin-5-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinolin-5-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(pyrrolidin-1-ylcarbonyl)-7-(quinolin-5-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1954887
• LogD (pH = 7.4): -0.5636889
• Log P: 0.9615294
• 摩尔折射率: 113.0257 cm^3
• 极化性: 45.030922 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.31
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2