N-[(3R,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 516788
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)N(Cc1ccccc1)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H25N3O3S/c1-13(21)18-17-12-20(11-16(17)15-8-9-15)24(22,23)19(2)10-14-6-4-3-5-7-14/h3-7,15-17H,8-12H2,1-2H3,(H,18,21)/t16-,17+/m1/s1
• InChIKey: VWFWCPSQQVDCSB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-1-{[benzyl(methyl)amino]sulfonyl}-4-cyclopropyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.392848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34512272
• LogD (pH = 7.4): 0.34512353
• Log P: 0.34512353
• 摩尔折射率: 92.765 cm^3
• 极化性: 37.18631 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4