3-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N,N-dimethylbenzamide

• ChemBase编号: 499598
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(NC1CC2(OCC1)CCOCC2)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C18H26N2O5S/c1-20(2)17(21)14-4-3-5-16(12-14)26(22,23)19-15-6-9-25-18(13-15)7-10-24-11-8-18/h3-5,12,15,19H,6-11,13H2,1-2H3
• InChIKey: YNXMKHKLJVERME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({1,9-dioxaspiro[5.5]undecan-4-yl}sulfamoyl)-N,N-dimethylbenzamide
• 别名: 3-[(1,9-dioxaspiro[5.5]undec-4-ylamino)sulfonyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.871413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.052930467
• LogD (pH = 7.4): -0.054211106
• Log P: -0.052914016
• 摩尔折射率: 98.825 cm^3
• 极化性: 38.686745 Å^3
• 极化表面积: 84.94 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: 0.1
• LOG S: -3.38
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3