(2S,4S,5R)-4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase编号: 486958
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCCc1nc[nH]c1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O3/c1-19(18(25)26)10-15(16(23(19)2)13-6-4-3-5-7-13)17(24)21-9-8-14-11-20-12-22-14/h3-7,11-12,15-16H,8-10H2,1-2H3,(H,20,22)(H,21,24)(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: NQKOOIOXYDRVQP-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4493332
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2956722
• LogD (pH = 7.4): -1.557827
• Log P: -1.5213048
• 摩尔折射率: 96.9045 cm^3
• 极化性: 37.68058 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -4.34
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6