N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 536507
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(c1ncn(c1)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C13H21N3O4S/c1-16-9-12(14-10-16)21(17,18)15-11-2-5-20-13(8-11)3-6-19-7-4-13/h9-11,15H,2-8H2,1H3
• InChIKey: SORRMSSVDHHYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methylimidazole-4-sulfonamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.671402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6524361
• LogD (pH = 7.4): -0.6714376
• Log P: -0.65124285
• 摩尔折射率: 78.1182 cm^3
• 极化性: 30.806425 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.89
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2