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

• ChemBase编号: 841134
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cnc(nc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H26N6O2/c1-15-8-25-18(11-22-15)12-27-14-21(6-4-19(27)28)5-3-7-26(13-21)20(29)17-9-23-16(2)24-10-17/h8-11H,3-7,12-14H2,1-2H3
• InChIKey: HDJUHHMBVNMZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(2-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): -0.46440572
• LogD (pH = 7.4): -0.4643724
• Log P: -0.46437198
• 摩尔折射率: 107.5947 cm^3
• 极化性: 40.907192 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: -1.35
• LOG S: -2.23
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3