N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methyl-1H-1,2,3-benzotriazole-4-sulfonamide

• ChemBase编号: 819465
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1c2nnn(c2ccc1)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cn1nnc2c1cccc2S(=O)(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H22N4O4S/c1-20-13-3-2-4-14(15(13)17-19-20)25(21,22)18-12-5-8-24-16(11-12)6-9-23-10-7-16/h2-4,12,18H,5-11H2,1H3
• InChIKey: NKXGMDIZRFTNDA-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-1,2,3-benzotriazole-4-sulfonamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methyl-1,2,3-benzotriazole-4-sulfonamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-methyl-1H-1,2,3-benzotriazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.0321455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10069287
• LogD (pH = 7.4): 0.0919454
• Log P: 0.10080598
• 摩尔折射率: 103.1693 cm^3
• 极化性: 37.364838 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.71
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 2