N-[(3R,4S)-1-(dimethylsulfamoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 606165
• 分子式: C11H23N3O3S
• 平均质量: 277.38362
• 单一同位素质量: 277.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C(C)C)N(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H23N3O3S/c1-8(2)10-6-14(18(16,17)13(4)5)7-11(10)12-9(3)15/h8,10-11H,6-7H2,1-5H3,(H,12,15)/t10-,11+/m1/s1
• InChIKey: PZWOKZIKNAALMN-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(dimethylsulfamoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(dimethylsulfamoyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[(dimethylamino)sulfonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.468739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9156251
• LogD (pH = 7.4): -0.9156237
• Log P: -0.91562366
• 摩尔折射率: 69.9546 cm^3
• 极化性: 28.362873 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2