N-(4-methylphenyl)-N-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 576316
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N(CC(=O)N1CC2(COCC2)CCC1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)N(S(=O)(=O)C)CC(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H26N2O4S/c1-15-4-6-16(7-5-15)20(25(2,22)23)12-17(21)19-10-3-8-18(13-19)9-11-24-14-18/h4-7H,3,8-14H2,1-2H3
• InChIKey: JZCGSQMQVXULRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-N-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(4-methylphenyl)-N-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(4-methylphenyl)-N-[2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-2-oxoethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.880436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68403757
• LogD (pH = 7.4): 0.68403757
• Log P: 0.68403757
• 摩尔折射率: 96.1853 cm^3
• 极化性: 38.128906 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 1.62
• LOG S: -3.85
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3