(3S,4R)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 765673
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cnc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-12-4-2-3-5-14(12)15-10-24(11-16(15)18(25)26)9-13-6-7-17(23-8-13)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: BHKBUZYNGCCMQU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1902986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0253272
• LogD (pH = 7.4): 1.0230037
• Log P: 1.0264189
• 摩尔折射率: 91.2802 cm^3
• 极化性: 34.200737 Å^3
• 极化表面积: 53.43 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: 3.0
• LOG S: -6.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5