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

• ChemBase编号: 584272
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C20H20ClFN2O2/c1-12-3-5-14(6-4-12)17-10-24(11-19(17)23-13(2)25)20(26)16-8-7-15(21)9-18(16)22/h3-9,17,19H,10-11H2,1-2H3,(H,23,25)/t17-,19+/m0/s1
• InChIKey: VXOFTSYAUQAWFP-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1145983
• LogD (pH = 7.4): 3.1145983
• Log P: 3.1145985
• 摩尔折射率: 99.4638 cm^3
• 极化性: 37.619656 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: 1.93
• LOG S: -3.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3