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

• ChemBase编号: 346429
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1ccc(cc1)OCCO)C(=O)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H22FNO4/c21-16-3-1-2-15(10-16)18-12-22(13-19(18)20(24)25)11-14-4-6-17(7-5-14)26-9-8-23/h1-7,10,18-19,23H,8-9,11-13H2,(H,24,25)/t18-,19+/m0/s1
• InChIKey: XPLDTEQNIQSPMN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2385397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23889042
• LogD (pH = 7.4): -0.2434936
• Log P: -0.23772712
• 摩尔折射率: 95.7661 cm^3
• 极化性: 36.937283 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: 2.05
• LOG S: -5.64
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7