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

• ChemBase编号: 724022
• 分子式: C12H16F3NO3
• 平均质量: 279.2555496
• 单一同位素质量: 279.10822804
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C12H16F3NO3/c13-12(14,15)4-3-10(17)16-5-8(7-1-2-7)9(6-16)11(18)19/h7-9H,1-6H2,(H,18,19)/t8-,9+/m0/s1
• InChIKey: QDORBNFPJKQKDC-DTWKUNHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.340148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.017451033
• LogD (pH = 7.4): -1.7637901
• Log P: 1.169614
• 摩尔折射率: 59.7164 cm^3
• 极化性: 22.681927 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.41
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5