(3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 833988
• 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(OC)ccc2)CN(C1)Cc1cc(cc(c1)C)F)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C20H22FNO3/c1-13-6-14(8-16(21)7-13)10-22-11-18(19(12-22)20(23)24)15-4-3-5-17(9-15)25-2/h3-9,18-19H,10-12H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: NDWCFJINEZGQDF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-fluoro-5-methylbenzyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 94.515 cm^3
• 极化性: 36.218384 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
• Acid pKa: 3.4493127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96388006
• LogD (pH = 7.4): 0.96143067
• Log P: 0.96590525