9-(6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 780403
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)OC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H26N6O2/c1-15-10-22-16(11-21-15)12-26-13-20(4-3-19(26)27)5-7-25(8-6-20)17-9-18(28-2)24-14-23-17/h9-11,14H,3-8,12-13H2,1-2H3
• InChIKey: CNCHAGUVLZDHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.50510746
• LogD (pH = 7.4): 0.5745735
• Log P: 0.5755368
• 摩尔折射率: 105.7713 cm^3
• 极化性: 39.953896 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.6
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4