N-methyl-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 688821
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S(=O)(=O)(c1ccc(CN2CC3(CN(CC3)C)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C17H27N3O2S/c1-18-23(21,22)16-6-4-15(5-7-16)12-20-10-3-8-17(14-20)9-11-19(2)13-17/h4-7,18H,3,8-14H2,1-2H3
• InChIKey: UHWQKUIQCKSNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)benzenesulfonamide
• 别名: N-methyl-4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.290718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.330775
• LogD (pH = 7.4): -1.0141257
• Log P: 0.9446666
• 摩尔折射率: 94.4369 cm^3
• 极化性: 37.44601 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3