(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 415969
• 分子式: C16H16F3NO5
• 平均质量: 359.2971496
• 单一同位素质量: 359.09805728
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCC(F)(F)F
• InChI: InChI=1S/C16H16F3NO5/c17-16(18,19)4-3-14(21)20-6-10(11(7-20)15(22)23)9-1-2-12-13(5-9)25-8-24-12/h1-2,5,10-11H,3-4,6-8H2,(H,22,23)/t10-,11+/m0/s1
• InChIKey: QTRVSCVRNORTJK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1073513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.252059
• LogD (pH = 7.4): -1.435515
• Log P: 1.6587895
• 摩尔折射率: 78.2309 cm^3
• 极化性: 29.939035 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5