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

• ChemBase编号: 772367
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2nc(nn2C)C)CCC1=O
• InChI: InChI=1S/C20H29N7O/c1-15-10-22-17(11-21-15)12-27-14-20(5-4-19(27)28)6-8-26(9-7-20)13-18-23-16(2)24-25(18)3/h10-11H,4-9,12-14H2,1-3H3
• InChIKey: GLSXEGDRQAZMJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -3.05
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.6186181
• LogD (pH = 7.4): -0.26942462
• Log P: -0.13035786
• 摩尔折射率: 118.1598 cm^3
• 极化性: 40.890736 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6