N-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase编号: 466503
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@@H]([C@@H](NC(=O)C)C1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-14(21)18-17-13-20(10-7-11-24(22,23)19(2)3)12-16(17)15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-13H2,1-3H3,(H,18,21)/t16-,17+/m1/s1
• InChIKey: FILNYMIFYROTQM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-phenylpyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-phenyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.535061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6450763
• LogD (pH = 7.4): -0.89489555
• Log P: -0.2739117
• 摩尔折射率: 95.3402 cm^3
• 极化性: 37.91009 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6