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

• ChemBase编号: 672289
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1ncnc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)CCn2ncnc2)CCC1=O
• InChI: InChI=1S/C20H27N7O2/c1-16-9-23-17(10-22-16)11-26-13-20(6-3-18(26)28)5-2-7-25(12-20)19(29)4-8-27-15-21-14-24-27/h9-10,14-15H,2-8,11-13H2,1H3
• InChIKey: WWBQWLNFFIETBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-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): -1.3878454
• LogD (pH = 7.4): -1.3875903
• Log P: -1.3875871
• 摩尔折射率: 117.9113 cm^3
• 极化性: 40.772015 Å^3
• 极化表面积: 97.11 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: -1.1
• LOG S: -2.47
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5