2-methyl-9-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 708531
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)C)CC1)C)N1CCCCC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C20H31N5O/c1-16-14-17(22-19(21-16)25-10-4-3-5-11-25)24-12-8-20(9-13-24)7-6-18(26)23(2)15-20/h14H,3-13,15H2,1-2H3
• InChIKey: COYVBDACNMUHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67110753
• LogD (pH = 7.4): 1.969155
• Log P: 2.4053464
• 摩尔折射率: 105.7346 cm^3
• 极化性: 39.226013 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2