2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335591
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H26N6O2/c1-15-8-24-17(9-23-15)11-27-13-21(6-4-19(27)28)5-3-7-26(12-21)20(29)18-10-22-14-25-16(18)2/h8-10,14H,3-7,11-13H2,1-2H3
• InChIKey: CPAHDMBIAKATCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(4-methylpyrimidin-5-yl)carbonyl]-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): -0.9785183
• LogD (pH = 7.4): -0.9784813
• Log P: -0.9784808
• 摩尔折射率: 107.5618 cm^3
• 极化性: 40.90639 Å^3
• 极化表面积: 92.18 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: 6
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.38
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3