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

• ChemBase编号: 457798
• 分子式: C16H17F2NO4
• 平均质量: 325.3072864
• 单一同位素质量: 325.11256447
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)COc1c(cc(cc1)F)F)C1CC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H17F2NO4/c17-10-3-4-14(13(18)5-10)23-8-15(20)19-6-11(9-1-2-9)12(7-19)16(21)22/h3-5,9,11-12H,1-2,6-8H2,(H,21,22)/t11-,12+/m0/s1
• InChIKey: PRCHPCJNBIQQPE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7683802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.096084595
• LogD (pH = 7.4): -1.6399632
• Log P: 1.6366553
• 摩尔折射率: 76.1001 cm^3
• 极化性: 29.247986 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.02
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5