N-[(3R,4S)-1-(4-chloro-2-fluorobenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 608634
• 分子式: C16H18ClFN2O2
• 平均质量: 324.7777232
• 单一同位素质量: 324.10408373
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C16H18ClFN2O2/c1-9(21)19-15-8-20(7-13(15)10-2-3-10)16(22)12-5-4-11(17)6-14(12)18/h4-6,10,13,15H,2-3,7-8H2,1H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: REMALSVYPQAJRR-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-chloro-2-fluorobenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(4-chloro-2-fluorobenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3R*,4S*)-1-(4-chloro-2-fluorobenzoyl)-4-cyclopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.978608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7352349
• LogD (pH = 7.4): 1.7352349
• Log P: 1.735235
• 摩尔折射率: 81.675 cm^3
• 极化性: 31.125854 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3