N-[(3S,4R)-4-(4-methoxyphenyl)-1-phenylmethanesulfonylpyrrolidin-3-yl]acetamide

• ChemBase编号: 730210
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O4S/c1-15(23)21-20-13-22(27(24,25)14-16-6-4-3-5-7-16)12-19(20)17-8-10-18(26-2)11-9-17/h3-11,19-20H,12-14H2,1-2H3,(H,21,23)/t19-,20+/m0/s1
• InChIKey: PCKXUHXSGYWNHB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-phenylmethanesulfonylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-phenylmethanesulfonylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(benzylsulfonyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.243319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2142859
• LogD (pH = 7.4): 1.2142859
• Log P: 1.2142859
• 摩尔折射率: 103.5315 cm^3
• 极化性: 41.12592 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5