[(1R,2S,6S,9R)-4,4,11,11-tetrakis(2H3)methyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate

• ChemBase编号: 178743
• 分子式: C12H21NO8S
• 平均质量: 339.36204
• 单一同位素质量: 339.09878764
• SMILES: C1[C@@H]2[C@H]([C@H]3[C@@](O1)(OC(O3)(C)C)COS(=O)(=O)N)OC(O2)(C)C
• Canonical SMILES: NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C
• InChI: InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
• InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2S,6S,9R)-4,4,11,11-tetrakis(^2H₃)methyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-6-yl]methyl sulfamate
• IUPAC传统名: [(1R,2S,6S,9R)-4,4,11,11-tetrakis(^2H₃)methyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-6-yl]methyl sulfamate
• 别名: 2,3:4,5-Bis-O-(1-methylethylidene)-β-D-fuctopyranose-d12 1-Sulfamate; Epitoma-d12; Epitomax-d12; McN 4853-d12; RWJ 17021-d12; TPM-d12; Topamac-d12; Topamax-d12; Topimax-d12; Topina-d12; Topomax-d12; Topiramate-d12

登记号

• PubChem SID: 164234653
• PubChem CID: 45040550

理论计算性质

• Acid pKa: 11.087058
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.12695874
• LogD (pH = 7.4): 0.12688065
• Log P: 0.12695974
• 摩尔折射率: 72.302 cm^3
• 极化性: 30.44525 Å^3
• 极化表面积: 115.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Hexane
• 外观: White-to-Off-White Solid
• 熔点: 125-126°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T540252

Labelled Topiramate, which is used as an anticonvulsant.