(3aS,7aR)-2-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 439676
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1c[nH]c2c(c1=O)cccc2F)C(=O)O
• InChI: InChI=1S/C19H20FN3O4/c1-22-6-5-11-8-23(10-19(11,9-22)18(26)27)17(25)13-7-21-15-12(16(13)24)3-2-4-14(15)20/h2-4,7,11H,5-6,8-10H2,1H3,(H,21,24)(H,26,27)/t11-,19-/m0/s1
• InChIKey: QXZCPWMCBANJFP-WLRWDXFRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(8-fluoro-4-oxo-1H-quinoline-3-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9154136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.760529
• LogD (pH = 7.4): -2.2246811
• Log P: -1.7548838
• 摩尔折射率: 97.2944 cm^3
• 极化性: 36.052914 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2