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

• ChemBase编号: 392522
• 分子式: C20H22ClFN2O
• 平均质量: 360.8528832
• 单一同位素质量: 360.14046923
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H22ClFN2O/c1-13-3-5-15(6-4-13)18-11-24(12-20(18)23-14(2)25)10-16-7-8-17(22)9-19(16)21/h3-9,18,20H,10-12H2,1-2H3,(H,23,25)/t18-,20+/m0/s1
• InChIKey: OPQOXXJBTDOIIQ-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.429847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7892348
• LogD (pH = 7.4): 3.4169188
• Log P: 3.7580028
• 摩尔折射率: 99.1347 cm^3
• 极化性: 38.10673 Å^3
• 极化表面积: 32.34 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: 3.32
• LOG S: -4.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4