(4aS,8aS)-2-cyclohexanecarbonyl-7-(pyridin-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 414252
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2CCCCC2)C[C@H]2[C@@](CC1)(CCN(C2)Cc1ccncc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ccncc1)O)C1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(18-4-2-1-3-5-18)24-13-9-21(26)8-12-23(15-19(21)16-24)14-17-6-10-22-11-7-17/h6-7,10-11,18-19,26H,1-5,8-9,12-16H2/t19-,21-/m0/s1
• InChIKey: JCANVPUUJADJOK-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclohexanecarbonyl-7-(pyridin-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclohexanecarbonyl-7-(pyridin-4-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclohexylcarbonyl)-7-(pyridin-4-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3888917
• LogD (pH = 7.4): 0.38554686
• Log P: 1.1801004
• 摩尔折射率: 102.1386 cm^3
• 极化性: 40.05827 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.51
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3