1-(5-methanesulfonamido-2-methylphenyl)-3-{1-oxaspiro[4.5]decan-3-yl}urea

• ChemBase编号: 781457
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CC3(OC2)CCCCC3)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C18H27N3O4S/c1-13-6-7-14(21-26(2,23)24)10-16(13)20-17(22)19-15-11-18(25-12-15)8-4-3-5-9-18/h6-7,10,15,21H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,22)
• InChIKey: UFORAJKQNCAMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-{1-oxaspiro[4.5]decan-3-yl}urea
• IUPAC传统名: 1-(5-methanesulfonamido-2-methylphenyl)-3-{1-oxaspiro[4.5]decan-3-yl}urea
• 别名: N-(4-methyl-3-{[(1-oxaspiro[4.5]dec-3-ylamino)carbonyl]amino}phenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026581
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6119014
• LogD (pH = 7.4): 1.611005
• Log P: 1.6119128
• 摩尔折射率: 100.7327 cm^3
• 极化性: 39.26825 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 2.7
• LOG S: -4.29
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 3