(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 759708
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OC)COC)c1ccccc1)C(=O)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-25-14-17-10-15(8-9-20(17)26-2)11-22-12-18(19(13-22)21(23)24)16-6-4-3-5-7-16/h3-10,18-19H,11-14H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: PVDAMNGKNNMKHI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-methoxy-3-(methoxymethyl)benzyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2291455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1836041
• LogD (pH = 7.4): 0.1830489
• Log P: 0.18485259
• 摩尔折射率: 100.8245 cm^3
• 极化性: 39.161076 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.18
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7