[(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate

• ChemBase编号: 2605
• 分子式: C9H15NO10S2
• 平均质量: 361.3461
• 单一同位素质量: 361.01373769
• SMILES: CC1(C)O[C@H]2[C@H]3OS(=O)(=O)O[C@H]3CO[C@@]2(COS(=O)(=O)N)O1
• Canonical SMILES: NS(=O)(=O)OC[C@]12OC[C@H]3[C@@H]([C@@H]2OC(O1)(C)C)OS(=O)(=O)O3
• InChI: InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7-,9-/m0/s1
• InChIKey: GGOAQSGCBDRTHT-AZRUVXNYSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate
• IUPAC传统名: [(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate
• 别名: Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester

登记号

• PubChem SID: 46507400; 160966054
• PubChem CID: 46936520

理论计算性质

JChem

• Acid pKa: 11.087058
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6239423
• LogD (pH = 7.4): -0.6240204
• Log P: -0.6239413
• 摩尔折射率: 66.3078 cm^3
• 极化性: 29.411753 Å^3
• 极化表面积: 149.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.51
• LOG S: -1.55
• 溶解度: 1.01e+01 g/l

详细说明

DrugBank - DB02894

Drug information: experimental