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

• ChemBase编号: 712549
• 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)OCC)CO)c1ccccc1)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-2-26-20-9-8-15(10-17(20)14-23)11-22-12-18(19(13-22)21(24)25)16-6-4-3-5-7-16/h3-10,18-19,23H,2,11-14H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: TUGYOMNWXRYLRL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.2281857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1027095
• LogD (pH = 7.4): -0.103278995
• Log P: -0.1014642
• 摩尔折射率: 100.8219 cm^3
• 极化性: 39.088345 Å^3

Provided by Chembridge

• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -5.84