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

• ChemBase编号: 407947
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)C(n1ncnc1)C
• InChI: InChI=1S/C20H27N7O2/c1-15-9-23-17(10-22-15)11-26-12-20(4-3-18(26)28)5-7-25(8-6-20)19(29)16(2)27-14-21-13-24-27/h9-10,13-14,16H,3-8,11-12H2,1-2H3
• InChIKey: DWCNDFPSTNGGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -1.2119497
• LogD (pH = 7.4): -1.2117456
• Log P: -1.211743
• 摩尔折射率: 117.8598 cm^3
• 极化性: 40.77155 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.51
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4