2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 521090
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)c2ncnc(c2)C)CCC1=O
• InChI: InChI=1S/C20H26N6O/c1-15-8-18(24-14-23-15)25-7-3-5-20(12-25)6-4-19(27)26(13-20)11-17-10-21-16(2)9-22-17/h8-10,14H,3-7,11-13H2,1-2H3
• InChIKey: LKGAQHQZITXSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(6-methyl-4-pyrimidinyl)-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): -0.15249228
• LogD (pH = 7.4): 0.41055977
• Log P: 0.42602813
• 摩尔折射率: 103.4321 cm^3
• 极化性: 39.178547 Å^3
• 极化表面积: 75.11 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: 0.46
• LOG S: -2.27
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3