N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-(2H3)methyl(2H4)benzamide

• ChemBase编号: 178728
• 分子式: C26H25ClN2O3
• 平均质量: 448.9413
• 单一同位素质量: 448.15537035
• SMILES: c1(ccccc1C)C(=O)Nc1ccc(c(c1)C)C(=O)N1CCCC(c2c1ccc(c2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)C(O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C
• InChI: InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
• InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-(^2H₃)methyl(^2H₄)benzamide
• IUPAC传统名: N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-(^2H₃)methyl(^2H₄)benzamide
• 别名: N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide-d7; OPC 41061-d7; Tolvaptan-d7

登记号

• PubChem SID: 164234638
• PubChem CID: 52913443

理论计算性质

• Acid pKa: 11.755283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.3501835
• LogD (pH = 7.4): 5.3501654
• Log P: 5.3501835
• 摩尔折射率: 129.1552 cm^3
• 极化性: 48.28 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T536652

Labelled Tolvaptan. It is a selective, competitive arginine vasopressin V2 receptor antagonist used to treat hyponatremia (low blood sodium levels) associated with congestive heart failure, cirrhosis, and the syndrome of inappropriate antidiuretic hormone

参考文献

• Paterna, S., et al.: Eur. J. Heart Fail, 2, 305 (2000)
• Udelson, J., et al.: Circulation, 104, 2417 (2000)
• Goldsmith, S., et al.: J. Am. Coll Cardiol., 46, 1785 (2000)
• Schrier, R., et al.: N. Engl. J. Med., 355, 2099 (2000)