(2S,4S,5R)-4-{[(4-hydroxyphenyl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase编号: 784237
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCc1ccc(cc1)O)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCc1ccc(cc1)O
• InChI: InChI=1S/C21H24N2O4/c1-21(20(26)27)12-17(18(23(21)2)15-6-4-3-5-7-15)19(25)22-13-14-8-10-16(24)11-9-14/h3-11,17-18,24H,12-13H2,1-2H3,(H,22,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: ADOOACZGKNJXBT-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4970642
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0115667535
• LogD (pH = 7.4): -0.015526802
• Log P: -0.011609246
• 摩尔折射率: 101.7534 cm^3
• 极化性: 39.615063 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -4.92
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5