dimethyl({[1-methyl-2-(2-methylpropyl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase编号: 554234
• 分子式: C25H39N5O3S
• 平均质量: 489.67386
• 单一同位素质量: 489.27736113
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C25H39N5O3S/c1-16(2)9-21-26-20-11-17(27-34(32,33)28(6)7)10-19(22(20)29(21)8)23(31)30-15-25(5)13-18(30)12-24(3,4)14-25/h10-11,16,18,27H,9,12-15H2,1-8H3
• InChIKey: BQRIWKFJIFMSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,3-benzodiazol-5-yl]sulfamoyl})amine
• 别名: N'-{2-isobutyl-1-methyl-7-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1H-benzimidazol-5-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.444193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4831152
• LogD (pH = 7.4): 2.8984532
• Log P: 2.9120066
• 摩尔折射率: 134.7805 cm^3
• 极化性: 53.996635 Å^3
• 极化表面积: 87.54 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: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -7.47
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3