(4aS,8aS)-2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-cyclobutanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 737668
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCC2)C3)O)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)C
• InChI: InChI=1S/C19H26ClN3O3/c1-21-12-15(20)9-16(21)18(25)23-8-6-19(26)5-7-22(10-14(19)11-23)17(24)13-3-2-4-13/h9,12-14,26H,2-8,10-11H2,1H3/t14-,19-/m0/s1
• InChIKey: RKSOGIJTCPWZAU-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69283634
• LogD (pH = 7.4): 0.6928371
• Log P: 0.6928372
• 摩尔折射率: 99.7604 cm^3
• 极化性: 38.17116 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: 0.04
• LOG S: -3.31
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2