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

• ChemBase编号: 722785
• 分子式: C16H20ClFN2O2
• 平均质量: 326.7936032
• 单一同位素质量: 326.11973379
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H20ClFN2O2/c1-3-4-12-8-20(9-15(12)19-10(2)21)16(22)11-5-6-13(17)14(18)7-11/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,19,21)/t12-,15-/m0/s1
• InChIKey: GYPXQUADYIJUNK-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3565102
• LogD (pH = 7.4): 2.3565104
• Log P: 2.3565104
• 摩尔折射率: 83.5296 cm^3
• 极化性: 31.856306 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4