(3S,4S)-1-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 514027
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C17H23N3O3/c1-9(2)12-7-20(8-13(12)17(22)23)16-11(15(18)21)6-10-4-3-5-14(10)19-16/h6,9,12-13H,3-5,7-8H2,1-2H3,(H2,18,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: FERWTFVIZQXQRM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1324215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2534335
• LogD (pH = 7.4): -0.8967728
• Log P: 0.3121989
• 摩尔折射率: 87.4271 cm^3
• 极化性: 32.603638 Å^3
• 极化表面积: 96.52 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: 1.84
• LOG S: -3.09
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 4