(3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 591199
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1ccc(F)cc1)C1CC1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H22FNO3/c19-14-8-4-12(5-9-14)2-1-3-17(21)20-10-15(13-6-7-13)16(11-20)18(22)23/h4-5,8-9,13,15-16H,1-3,6-7,10-11H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: WCSFSUXVXJSIQN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3222003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4967313
• LogD (pH = 7.4): -0.24619384
• Log P: 2.700527
• 摩尔折射率: 83.8455 cm^3
• 极化性: 32.390778 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.97
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6