(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 777532
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncc[nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H17N3O2/c19-15(20)13-9-18(10-14-16-6-7-17-14)8-12(13)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,16,17)(H,19,20)/t12-,13+/m0/s1
• InChIKey: JUAIWVGMBYPIFS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.282005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4758993
• LogD (pH = 7.4): -1.5199049
• Log P: -1.4708475
• 摩尔折射率: 75.076 cm^3
• 极化性: 29.093643 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: 1.34
• LOG S: -4.39
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4