(4aS,8aS)-2-cyclohexyl-7-(4-methylpyridine-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 513941
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)C1CCCCC1)O)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O
• InChI: InChI=1S/C21H31N3O2/c1-16-7-10-22-13-19(16)20(25)24-12-9-21(26)8-11-23(14-17(21)15-24)18-5-3-2-4-6-18/h7,10,13,17-18,26H,2-6,8-9,11-12,14-15H2,1H3/t17-,21-/m0/s1
• InChIKey: ZDVUKKYGIZVYKQ-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclohexyl-7-(4-methylpyridine-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclohexyl-7-(4-methylpyridine-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-cyclohexyl-7-[(4-methylpyridin-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9544479
• LogD (pH = 7.4): -0.7648798
• Log P: 1.5089915
• 摩尔折射率: 103.0497 cm^3
• 极化性: 39.76861 Å^3
• 极化表面积: 56.67 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: 1.31
• LOG S: -2.92
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2