(3S,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 747826
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OC)Cl)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H20ClNO3/c1-24-18-8-7-13(9-17(18)20)10-21-11-15(16(12-21)19(22)23)14-5-3-2-4-6-14/h2-9,15-16H,10-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: KMONYNZSWVZJND-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-chloro-4-methoxybenzyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2410216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91310376
• LogD (pH = 7.4): 0.90522814
• Log P: 0.91418225
• 摩尔折射率: 94.0622 cm^3
• 极化性: 36.680386 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5