N,N-dimethyl-3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propane-1-sulfonamide

• ChemBase编号: 492351
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(CCCS(=O)(=O)N(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-13-7-8-14-15(12-13)19-17(18-14)16-6-4-9-21(16)10-5-11-24(22,23)20(2)3/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,18,19)
• InChIKey: VXNLPUAUPNETBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propane-1-sulfonamide
• 别名: N,N-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.61395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32782575
• LogD (pH = 7.4): 1.1499876
• Log P: 1.357969
• 摩尔折射率: 96.0462 cm^3
• 极化性: 39.083096 Å^3
• 极化表面积: 69.3 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: 2.22
• LOG S: -2.64
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5