(3S,4R)-1-(2-hydroxy-4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 485837
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H19NO5/c1-25-13-7-8-14(17(21)9-13)18(22)20-10-15(16(11-20)19(23)24)12-5-3-2-4-6-12/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: PZSSOGXBGGOKNQ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7674124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0084636
• LogD (pH = 7.4): -0.6138103
• Log P: 2.743228
• 摩尔折射率: 91.5674 cm^3
• 极化性: 34.900707 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4