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

• ChemBase编号: 490940
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: N1(c2cc(ncn2)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ncnc(c1)C
• InChI: InChI=1S/C15H23N5O/c1-12-9-13(18-11-17-12)20-8-7-19(2)15(10-20)4-3-14(21)16-6-5-15/h9,11H,3-8,10H2,1-2H3,(H,16,21)
• InChIKey: ZRLUUEXLWKFBOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0775545
• LogD (pH = 7.4): -0.99820215
• Log P: 0.023087874
• 摩尔折射率: 82.8201 cm^3
• 极化性: 31.138998 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.36
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1