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

• ChemBase编号: 458922
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc(ccc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2cccc(n2)C)CCC1=O
• InChI: InChI=1S/C22H29N5O/c1-17-5-3-6-19(25-17)13-26-10-4-8-22(15-26)9-7-21(28)27(16-22)14-20-12-23-18(2)11-24-20/h3,5-6,11-12H,4,7-10,13-16H2,1-2H3
• InChIKey: YKYVAQJUJFWELP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.23
• 极化表面积: 62.22 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6957506
• LogD (pH = 7.4): -9.758648E-4
• Log P: 0.45223334
• 摩尔折射率: 107.8893 cm^3
• 极化性: 42.290234 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4