(3S,4S)-1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 595680
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc2CCCCc2n(c1=O)C)C
• InChI: InChI=1S/C19H26N2O4/c1-11(2)14-9-21(10-15(14)19(24)25)18(23)13-8-12-6-4-5-7-16(12)20(3)17(13)22/h8,11,14-15H,4-7,9-10H2,1-3H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: QMXYFFZIBAFQEG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2328086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010300357
• LogD (pH = 7.4): -1.7128767
• Log P: 1.2979997
• 摩尔折射率: 95.3039 cm^3
• 极化性: 36.02016 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3