1-methyl-4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 769616
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(nc(cc1N1CC2(N(CC1)C)CCC(=O)NCC2)C)N1CCCCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C20H32N6O/c1-16-14-17(23-19(22-16)25-10-4-3-5-11-25)26-13-12-24(2)20(15-26)7-6-18(27)21-9-8-20/h14H,3-13,15H2,1-2H3,(H,21,27)
• InChIKey: MHPHURCEDLVMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.1540365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5323079
• LogD (pH = 7.4): 0.3675261
• Log P: 1.6602839
• 摩尔折射率: 109.3367 cm^3
• 极化性: 40.75426 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.71
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2