(3S,4S)-4-cyclopropyl-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 862136
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C17H22N2O4/c1-9-6-10(2)18(3)15(20)14(9)16(21)19-7-12(11-4-5-11)13(8-19)17(22)23/h6,11-13H,4-5,7-8H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: JANZSLIDNQMZJR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.227268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.962018
• LogD (pH = 7.4): -2.6838193
• Log P: 0.3309087
• 摩尔折射率: 86.1789 cm^3
• 极化性: 32.3547 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: 0.51
• LOG S: -1.96
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3