(3S,4S)-1-(3-carbamoyl-5,6-dimethylpyridin-2-yl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 549025
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)c(cc(c(n1)C)C)C(=O)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nc(C)c(cc1C(=O)N)C
• InChI: InChI=1S/C16H23N3O3/c1-4-5-11-7-19(8-13(11)16(21)22)15-12(14(17)20)6-9(2)10(3)18-15/h6,11,13H,4-5,7-8H2,1-3H3,(H2,17,20)(H,21,22)/t11-,13-/m1/s1
• InChIKey: UFRMOGQXMCOEHT-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-carbamoyl-5,6-dimethylpyridin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3-carbamoyl-5,6-dimethylpyridin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(aminocarbonyl)-5,6-dimethyl-2-pyridinyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.191076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09491985
• LogD (pH = 7.4): -0.88575155
• Log P: 0.12831523
• 摩尔折射率: 84.6548 cm^3
• 极化性: 31.489182 Å^3
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.99
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5