(4aS,8aS)-2-cyclobutanecarbonyl-7-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 727484
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCC1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cc(n(c1C)C)C)O)C1CCC1
• InChI: InChI=1S/C21H31N3O3/c1-14-11-18(15(2)22(14)3)20(26)24-10-8-21(27)7-9-23(12-17(21)13-24)19(25)16-5-4-6-16/h11,16-17,27H,4-10,12-13H2,1-3H3/t17-,21-/m0/s1
• InChIKey: URNXGYSXMIZQTB-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(1,2,5-trimethylpyrrole-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclobutylcarbonyl)-7-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56791306
• LogD (pH = 7.4): 0.56791395
• Log P: 0.567914
• 摩尔折射率: 105.3775 cm^3
• 极化性: 39.765495 Å^3
• 极化表面积: 65.78 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: 1
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2