4-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 690074
• 分子式: C15H29N5O4S
• 平均质量: 375.48686
• 单一同位素质量: 375.19402543
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2CN(C(=O)C2)CCN(C)C)CC1)N(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H29N5O4S/c1-16(2)5-6-19-12-13(11-14(19)21)15(22)18-7-9-20(10-8-18)25(23,24)17(3)4/h13H,5-12H2,1-4H3
• InChIKey: WYGBNPVAGLSVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-({1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-3-yl}carbonyl)-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.6125536
• LogD (pH = 7.4): -3.8572383
• Log P: -2.7578769
• 摩尔折射率: 95.3656 cm^3
• 极化性: 37.777576 Å^3
• 极化表面积: 84.48 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.78
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 4