(3S,4R)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 541929
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cc(c(cc1)OCC)CO)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H27NO4/c1-3-27-21-9-8-16(10-17(21)14-24)11-23-12-19(20(13-23)22(25)26)18-7-5-4-6-15(18)2/h4-10,19-20,24H,3,11-14H2,1-2H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: UKJICOUDDLDADI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3070242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41031373
• LogD (pH = 7.4): 0.4106188
• Log P: 0.41183302
• 摩尔折射率: 105.8631 cm^3
• 极化性: 40.852604 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -6.34
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7