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

• ChemBase编号: 348049
• 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](c2c(C)cccc2)CN(C1)Cc1cc(OCCO)ccc1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H25NO4/c1-15-5-2-3-8-18(15)19-13-22(14-20(19)21(24)25)12-16-6-4-7-17(11-16)26-10-9-23/h2-8,11,19-20,23H,9-10,12-14H2,1H3,(H,24,25)/t19-,20+/m0/s1
• InChIKey: VKKBHCKCBOZYJL-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.398734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13016601
• LogD (pH = 7.4): 0.13161008
• Log P: 0.1323862
• 摩尔折射率: 100.5909 cm^3
• 极化性: 39.01755 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: 2.46
• LOG S: -5.96
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7