(3S,4S)-4-cyclopropyl-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 663280
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cc2nc([nH]c2cc1)C)C1CC1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-10-19-15-5-2-11(6-16(15)20-10)7-17(22)21-8-13(12-3-4-12)14(9-21)18(23)24/h2,5-6,12-14H,3-4,7-9H2,1H3,(H,19,20)(H,23,24)/t13-,14+/m0/s1
• InChIKey: SXXBSCSPWFHRPA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3261423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46401536
• LogD (pH = 7.4): -1.5073347
• Log P: -0.41397387
• 摩尔折射率: 87.7783 cm^3
• 极化性: 35.082214 Å^3
• 极化表面积: 86.29 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: 1.25
• LOG S: -2.65
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4