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

• ChemBase编号: 657523
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H22ClFN2O2/c1-13(25)23-20-12-24(10-15-3-6-16(22)9-19(15)21)11-18(20)14-4-7-17(26-2)8-5-14/h3-9,18,20H,10-12H2,1-2H3,(H,23,25)/t18-,20+/m0/s1
• InChIKey: LUWIXKXBDHVZLZ-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-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-chloro-4-fluorobenzyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.241311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2671429
• LogD (pH = 7.4): 2.8231082
• Log P: 3.08691
• 摩尔折射率: 100.5567 cm^3
• 极化性: 38.87702 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5