N-methyl-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 446440
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(c1ccc(CN2CC3(OC(=O)N(C3)C)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H23N3O4S/c1-17-24(21,22)14-6-4-13(5-7-14)10-19-9-3-8-16(12-19)11-18(2)15(20)23-16/h4-7,17H,3,8-12H2,1-2H3
• InChIKey: DGPXPEOREWHTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzenesulfonamide
• 别名: N-methyl-4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4398366
• LogD (pH = 7.4): 0.2878856
• Log P: 0.82698774
• 摩尔折射率: 90.701 cm^3
• 极化性: 36.0317 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.32
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3