1-{2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 848429
• 分子式: C15H30N4O3S
• 平均质量: 346.4887
• 单一同位素质量: 346.20386184
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCN1C(=O)CCC1)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)CCN1CCCC1=O)C
• InChI: InChI=1S/C15H30N4O3S/c1-12(2)13-10-18(8-9-19-7-5-6-15(19)20)11-14(13)16-23(21,22)17(3)4/h12-14,16H,5-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: DQWNLHDTOSZJEU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• 别名: N'-{(3R*,4S*)-4-isopropyl-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.708988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9280262
• LogD (pH = 7.4): -1.2029281
• Log P: -0.6699762
• 摩尔折射率: 90.869 cm^3
• 极化性: 36.506 Å^3
• 极化表面积: 72.96 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: 0.1
• LOG S: -3.12
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5