(3S,4R)-4-(3-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 442127
• 分子式: C16H18F3NO4
• 平均质量: 345.3136296
• 单一同位素质量: 345.11879272
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO4/c1-24-11-4-2-3-10(7-11)12-8-20(9-13(12)15(22)23)14(21)5-6-16(17,18)19/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: LJUXYEPINQOEPR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.364459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71341556
• LogD (pH = 7.4): -1.0372589
• Log P: 1.8778849
• 摩尔折射率: 78.9272 cm^3
• 极化性: 29.86533 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.7
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6