1-[tris(2H3)methylazaniumyl]propan-2-yl carbamate

• ChemBase编号: 162023
• 分子式: C7H17N2O2+
• 平均质量: 161.22208
• 单一同位素质量: 161.12900279
• SMILES: C(C(OC(=O)N)C)[N+](C)(C)C
• Canonical SMILES: CC(C[N+](C)(C)C)OC(=O)N
• InChI: InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
• InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 1-[tris(^2H₃)methylazaniumyl]propan-2-yl carbamate
• IUPAC传统名: 1-[tris(^2H₃)methylammonio]propan-2-yl carbamate
• 别名: 2-[(Aminocarbonyl)oxy]-N,N,N-(trimethyl-d9)-1-propanaminium Chloride; (2-Hydroxypropyl)(trimethyl-d3)ammonium Chloride Carbamate; Besacholine-d9; Bethanechol-d9 Chloride; Carbamylmethylcholine-d9 Chloride; Mechotane-d9; Mechothane-d9; Mecothane-d9; Mictone-d9; Myocholine-d9; Myotonachol-d9; Myotonine-d9 Chloride; NSC 30783-d9; Bethanechol-d9

登记号

• PubChem SID: 162256158
• PubChem CID: 71313960

理论计算性质

• Acid pKa: 15.340623
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -4.138114
• LogD (pH = 7.4): -4.1381025
• Log P: -4.1381145
• 摩尔折射率: 54.441 cm^3
• 极化性: 17.012852 Å^3
• 极化表面积: 52.32 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 - B328902

Labelled Bethanechol (B328900). A selective muscarinic receptor stimulant, used to treat cerebral palsy.

参考文献

• Buehler, M., et al.: Res. Vet. Sci., 84, 444 (2008)
• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2008)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2008)