2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 431126
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1nc(ccc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2cccc(n2)C)CCC1=O
• InChI: InChI=1S/C22H27N5O2/c1-16-5-3-6-19(25-16)21(29)26-10-4-8-22(14-26)9-7-20(28)27(15-22)13-18-12-23-17(2)11-24-18/h3,5-6,11-12H,4,7-10,13-15H2,1-2H3
• InChIKey: HIXKLCZWODPYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(6-methylpyridin-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.113104515
• LogD (pH = 7.4): 0.11320614
• Log P: 0.11320744
• 摩尔折射率: 108.3686 cm^3
• 极化性: 41.778748 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.34
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3