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

• ChemBase编号: 681058
• 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)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H20ClFN2O2/c1-9(2)12-7-20(8-15(12)19-10(3)21)16(22)11-4-5-13(17)14(18)6-11/h4-6,9,12,15H,7-8H2,1-3H3,(H,19,21)/t12-,15+/m0/s1
• InChIKey: PQGWBKLSNQUUOX-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1989605
• LogD (pH = 7.4): 2.1989608
• Log P: 2.1989608
• 摩尔折射率: 83.4772 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3