(3S,4R)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 756691
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14-19(24-20(23-14)16-10-6-3-7-11-16)21(26)25-12-17(18(13-25)22(27)28)15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3,(H,23,24)(H,27,28)/t17-,18+/m0/s1
• InChIKey: RYQUTJVHOZGTSJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2832837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6877179
• LogD (pH = 7.4): -0.011473186
• Log P: 2.6603591
• 摩尔折射率: 115.9574 cm^3
• 极化性: 40.594055 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: 2.99
• LOG S: -4.49
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4