3-{1-oxaspiro[4.4]nonan-3-yl}-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 405587
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC2CC3(OC2)CCCC3)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H27N3O4S/c1-2-11-19-26(23,24)16-7-5-14(6-8-16)20-17(22)21-15-12-18(25-13-15)9-3-4-10-18/h5-8,15,19H,2-4,9-13H2,1H3,(H2,20,21,22)
• InChIKey: IVGSNVDJSOEHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-{[(1-oxaspiro[4.4]non-3-ylamino)carbonyl]amino}-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.196214
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9898131
• LogD (pH = 7.4): 1.9892061
• Log P: 1.9898208
• 摩尔折射率: 100.7345 cm^3
• 极化性: 39.31156 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5