(4aR,8aR)-2-(2-hydroxypyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 355371
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)c1c(nccc1)O)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cccnc1O)O
• InChI: InChI=1S/C19H26N4O4/c24-16-15(4-3-7-20-16)17(25)22-10-5-19(27)6-11-23(13-14(19)12-22)18(26)21-8-1-2-9-21/h3-4,7,14,27H,1-2,5-6,8-13H2,(H,20,24)/t14-,19-/m1/s1
• InChIKey: ZIGPKKWAGMXRAI-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(2-hydroxypyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(2-hydroxypyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(2-hydroxypyridin-3-yl)carbonyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 10.017611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11634206
• LogD (pH = 7.4): -0.11734178
• Log P: -0.116309844
• 摩尔折射率: 99.571 cm^3
• 极化性: 37.67537 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.27
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 1