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

• ChemBase编号: 484527
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(c(cc1)OC)COC)C(=O)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-22-11-14-7-12(3-6-17(14)23-2)8-19-9-15(13-4-5-13)16(10-19)18(20)21/h3,6-7,13,15-16H,4-5,8-11H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: OLBCIXXOJSSMIN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.176574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6821628
• LogD (pH = 7.4): -0.6829405
• Log P: -0.68106407
• 摩尔折射率: 88.0769 cm^3
• 极化性: 34.373245 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: 1.92
• LOG S: -5.24
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7