(3S,4S)-4-cyclopropyl-1-[2-(2,4-difluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 659606
• 分子式: C16H17F2NO3
• 平均质量: 309.3078864
• 单一同位素质量: 309.11764985
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(cc(cc1)F)F)C1CC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H17F2NO3/c17-11-4-3-10(14(18)6-11)5-15(20)19-7-12(9-1-2-9)13(8-19)16(21)22/h3-4,6,9,12-13H,1-2,5,7-8H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: USBGWMDIJWNXSN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(2,4-difluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(2,4-difluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2,4-difluorophenyl)acetyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9680269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4138887
• LogD (pH = 7.4): -1.2230299
• Log P: 1.9540917
• 摩尔折射率: 74.8599 cm^3
• 极化性: 28.499449 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.2
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4