(3S,4S)-4-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 509430
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2c(nccc2)NC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CNc1ncccc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-16-13-10(3-2-6-17-13)14(19)18-7-11(9-4-5-9)12(8-18)15(20)21/h2-3,6,9,11-12H,4-5,7-8H2,1H3,(H,16,17)(H,20,21)/t11-,12+/m0/s1
• InChIKey: YASPPIIETBSXHV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[2-(methylamino)pyridin-3-yl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9651568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40294063
• LogD (pH = 7.4): -1.8894867
• Log P: -0.19172692
• 摩尔折射率: 78.7261 cm^3
• 极化性: 29.09066 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.33
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4