2-cyclopropyl-6-hydroxy-7-(2H3)methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase编号: 170972
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: [nH]1c(=O)c2c(n(c3c1c(c(cn3)O)C)C1CC1)nccc2
• Canonical SMILES: Oc1cnc2c(c1C)[nH]c(=O)c1c(n2C2CC2)nccc1
• InChI: InChI=1S/C15H14N4O2/c1-8-11(20)7-17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9,20H,4-5H2,1H3,(H,18,21)
• InChIKey: DANIONWINZEYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-hydroxy-7-(^2H₃)methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC传统名: 2-cyclopropyl-6-hydroxy-7-(^2H₃)methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 别名: 11-Cyclopropyl-5,11-dihydro-3-hydroxy-4-methy-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one-d3; 3-Hydroxy Nevirapine-d3

登记号

• PubChem SID: 164226882
• PubChem CID: 71749206

理论计算性质

• Acid pKa: 9.552424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.046808
• LogD (pH = 7.4): 2.1686795
• Log P: 2.1844776
• 摩尔折射率: 79.4629 cm^3
• 极化性: 28.816572 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 245-247°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H948632

A labelled metabolite of Nevirapine (N391275).

参考文献

• Rettie, A., et al.: J. Biol. Chem., 263, 13733 (1988)
• Lamson, M., et al.: Biopharm. Drug Dispos., 20, 285 (1988)
• Guengerich, F., et al.: Chem. Res. Toxicol., 14, 611 (1988)
• Lu, W., et al.: Drug Metab. Dispos., 36, 1624 (1988)