(2S)-2-(2-chlorophenyl)-2-hydroxy(1,1-2H2)ethyl (13C,15N)carbamate

• ChemBase编号: 163813
• 分子式: C9H10ClNO3
• 平均质量: 217.61966374
• 单一同位素质量: 217.0353106
• SMILES: c1cccc(c1Cl)[C@@H](CO[13C](=O)[15NH2])O
• Canonical SMILES: [15NH2][13C](=O)OC[C@H](c1ccccc1Cl)O
• InChI: InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1/i9+1,11+1
• InChIKey: OLBWFRRUHYQABZ-XNNCNNARSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-chlorophenyl)-2-hydroxy(1,1-^2H₂)ethyl (^1^3C,^1^5N)carbamate
• IUPAC传统名: (2S)-2-(2-chlorophenyl)-2-hydroxy(1,1-^2H₂)ethyl (^1^3C,^1^5N)carbamate
• 别名: (1S)-1-(2-Chlorophenyl)-1,2-ethanediol 2-Carbamate-13C,15N,d2; JNJ 10234094-13C,15N,d2; RWJ 333369-13C,15N,d2; YKP 509-13C,15N,d2; (S)-Carisbamate-13C,15N,d2

登记号

• PubChem SID: 162257948
• PubChem CID: 71314561

理论计算性质

• Acid pKa: 13.385699
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2871857
• LogD (pH = 7.4): 1.2871853
• Log P: 1.2871857
• 摩尔折射率: 51.4694 cm^3
• 极化性: 20.323898 Å^3
• 极化表面积: 72.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C183512

Labelled Carisbamate; it is being developed for adjuvant treatment of partial onset epilepsy. Carisbamate produces anticonvulsant effects in primary generalized, complex partial and absence-type seizure models, and exhibits neuroprotective and antiepilept

参考文献

• Courtney, K., et al.: J. Pharmacol. Exp. Ther., 195, 225 (1975)
• Nau, C., et al.: J. Membr. Biol., 201, 1 (1975)
• Codd, E., et al.: Pain, 134, 254 (1975)
• Francois, J., et al.: Epilepsia, 49, 393 (1975)