(3S,4S)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 851575
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C12H17N3O2/c16-12(17)11-6-15(4-9-3-13-7-14-9)5-10(11)8-1-2-8/h3,7-8,10-11H,1-2,4-6H2,(H,13,14)(H,16,17)/t10-,11+/m0/s1
• InChIKey: KXWNRYGBLFQZGA-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2520914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4135115
• LogD (pH = 7.4): -2.4146123
• Log P: -2.404678
• 摩尔折射率: 62.4792 cm^3
• 极化性: 24.32082 Å^3
• 极化表面积: 69.22 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: -0.11
• LOG S: -2.89
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4