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

• ChemBase编号: 360885
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cc(OCCO)ccc1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H25NO5/c1-26-20-8-3-2-7-17(20)18-13-22(14-19(18)21(24)25)12-15-5-4-6-16(11-15)27-10-9-23/h2-8,11,18-19,23H,9-10,12-14H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: QYLJNDPLNNYKBU-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1617937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5395785
• LogD (pH = 7.4): -0.5415238
• Log P: -0.53854954
• 摩尔折射率: 102.0129 cm^3
• 极化性: 39.778057 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.62
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8