(4aR,8aR)-1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 519172
• 分子式: C24H25ClN4O2
• 平均质量: 436.9339
• 单一同位素质量: 436.16660374
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)c4ccncc4)CC3)CCC2)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC[C@H]2[C@H]1CCN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C24H25ClN4O2/c1-15-19-13-18(25)4-5-20(19)27-22(15)24(31)29-11-2-3-17-14-28(12-8-21(17)29)23(30)16-6-9-26-10-7-16/h4-7,9-10,13,17,21,27H,2-3,8,11-12,14H2,1H3/t17-,21-/m1/s1
• InChIKey: YBUYLCAKERHHHU-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-6-(pyridine-4-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-6-isonicotinoyldecahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.398053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7451613
• LogD (pH = 7.4): 2.7479925
• Log P: 2.7480292
• 摩尔折射率: 121.2615 cm^3
• 极化性: 46.8033 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.81
• LOG S: -6.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2