(3S,4S)-4-cyclopropyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 558629
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-9-18-14-5-4-11(6-15(14)19-9)16(21)20-7-12(10-2-3-10)13(8-20)17(22)23/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,18,19)(H,22,23)/t12-,13+/m0/s1
• InChIKey: VCTHLKQQUPVHHZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9949892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47060847
• LogD (pH = 7.4): -1.9191654
• Log P: -0.29757744
• 摩尔折射率: 83.7269 cm^3
• 极化性: 33.035397 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 0.25
• LOG S: -3.01
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3