(3S,4R)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 353646
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(cc(cc1)C)OC)C(=O)O
• Canonical SMILES: COc1cc(C)ccc1CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H22FNO3/c1-13-6-7-15(19(8-13)25-2)10-22-11-17(18(12-22)20(23)24)14-4-3-5-16(21)9-14/h3-9,17-18H,10-12H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: BSWALHCJBHDRMR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-methoxy-4-methylbenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3163059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96492547
• LogD (pH = 7.4): 0.9585249
• Log P: 0.9662904
• 摩尔折射率: 94.515 cm^3
• 极化性: 36.21849 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5