(4aR,8aR)-2-[(3-methyl-1H-indol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 642678
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]2[C@](CCN(C(=O)N3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1[nH]c2c(c1C)cccc2)O)N1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-17-19-6-2-3-7-20(19)24-21(17)16-25-12-8-23(29)9-13-27(15-18(23)14-25)22(28)26-10-4-5-11-26/h2-3,6-7,18,24,29H,4-5,8-16H2,1H3/t18-,23-/m1/s1
• InChIKey: MTKXWTSDCHSMRR-WZONZLPQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(3-methyl-1H-indol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(3-methyl-1H-indol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(3-methyl-1H-indol-2-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5310329
• LogD (pH = 7.4): 0.2218958
• Log P: 1.3360592
• 摩尔折射率: 115.1096 cm^3
• 极化性: 45.382572 Å^3
• 极化表面积: 62.81 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.77
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 2