2-[(5-methylpyrazin-2-yl)methyl]-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 525373
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2nncn2C(C)C)CCC1=O
• InChI: InChI=1S/C21H31N7O/c1-16(2)28-15-24-25-19(28)13-26-8-6-21(7-9-26)5-4-20(29)27(14-21)12-18-11-22-17(3)10-23-18/h10-11,15-16H,4-9,12-14H2,1-3H3
• InChIKey: RLSZZDCPHYTGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3143344
• LogD (pH = 7.4): -0.88439137
• Log P: -0.7075399
• 摩尔折射率: 112.693 cm^3
• 极化性: 42.814995 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.68
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5