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

• ChemBase编号: 412799
• 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)c1cnc(cc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C22H27N5O2/c1-16-4-5-18(11-23-16)21(29)26-9-3-7-22(14-26)8-6-20(28)27(15-22)13-19-12-24-17(2)10-25-19/h4-5,10-12H,3,6-9,13-15H2,1-2H3
• InChIKey: AVSIJVULTOUWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(6-methylpyridin-3-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): -0.30136073
• LogD (pH = 7.4): -0.2730174
• Log P: -0.27264288
• 摩尔折射率: 108.7406 cm^3
• 极化性: 41.773663 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: -0.33
• LOG S: -3.1
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3