(4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyridin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 435980
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)c1ncccc1)O)NC1CCCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1ccccn1)O)NC1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(22-17-6-2-1-3-7-17)24-13-10-20(26)9-12-23(14-16(20)15-24)18-8-4-5-11-21-18/h4-5,8,11,16-17,26H,1-3,6-7,9-10,12-15H2,(H,22,25)/t16-,20-/m0/s1
• InChIKey: AFYQBNAYYPRCRP-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyridin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyridin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aS*,8aS*)-N-cyclohexyl-4a-hydroxy-7-pyridin-2-yloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.316687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6357812
• LogD (pH = 7.4): 1.4731944
• Log P: 1.5171039
• 摩尔折射率: 101.7234 cm^3
• 极化性: 38.977493 Å^3
• 极化表面积: 68.7 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: 2.32
• LOG S: -3.79
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2