2-[(5-methylpyrazin-2-yl)methyl]-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 428718
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)ncn[nH]1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H23N7O2/c1-13-7-20-14(8-19-13)9-25-11-18(5-3-15(25)26)4-2-6-24(10-18)17(27)16-21-12-22-23-16/h7-8,12H,2-6,9-11H2,1H3,(H,21,22,23)
• InChIKey: YSJMGUNIQRAZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(2H-1,2,4-triazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1H-1,2,4-triazol-5-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 6.1651096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2738687
• LogD (pH = 7.4): -2.2983441
• Log P: -1.1911314
• 摩尔折射率: 98.6447 cm^3
• 极化性: 36.913677 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.81
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3