(4aS,8aS)-2-cyclopentanecarbonyl-7-(2-methylpyrimidine-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 722819
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cnc(nc1)C)O)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-14-21-10-16(11-22-14)19(26)24-9-7-20(27)6-8-23(12-17(20)13-24)18(25)15-4-2-3-5-15/h10-11,15,17,27H,2-9,12-13H2,1H3/t17-,20-/m0/s1
• InChIKey: IBKHWATUJGJVPM-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(2-methylpyrimidine-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(2-methylpyrimidine-5-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(2-methylpyrimidin-5-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3355486
• LogD (pH = 7.4): -0.33552936
• Log P: -0.33552906
• 摩尔折射率: 101.3123 cm^3
• 极化性: 38.609444 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.76
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2