4-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 783398
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C12(N(CCN(C1)Cc1nc(nc(c1)O)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: Oc1cc(CN2CCN(C3(C2)CCC(=O)N(CC3)C)C)nc(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-13-18-14(10-15(23)19-13)11-22-9-8-21(3)17(12-22)5-4-16(24)20(2)7-6-17/h10H,4-9,11-12H2,1-3H3,(H,18,19,23)
• InChIKey: ACQNHGKWDWHUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.964719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7380197
• LogD (pH = 7.4): -0.9728843
• Log P: 0.2539976
• 摩尔折射率: 93.3225 cm^3
• 极化性: 35.82242 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2