N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methoxy-5-sulfamoylbenzamide

• ChemBase编号: 778373
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC3(OCC2)CCOCC3)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NC1CCOC2(C1)CCOCC2)S(=O)(=O)N
• InChI: InChI=1S/C17H24N2O6S/c1-23-15-3-2-13(26(18,21)22)10-14(15)16(20)19-12-4-7-25-17(11-12)5-8-24-9-6-17/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)(H2,18,21,22)
• InChIKey: RENTUQJBTNNRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methoxy-5-sulfamoylbenzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methoxy-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-1,9-dioxaspiro[5.5]undec-4-yl-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 10.233366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6579446
• LogD (pH = 7.4): -0.6585017
• Log P: -0.6579374
• 摩尔折射率: 95.4948 cm^3
• 极化性: 37.58042 Å^3
• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.57
• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 4