2-(2-amino-6-methylpyrimidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 763977
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H27N5O/c1-15-5-3-6-17(11-15)13-25-9-4-7-21(19(25)27)8-10-26(14-21)18-12-16(2)23-20(22)24-18/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H2,22,23,24)
• InChIKey: WYCKFQGDWJBCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-amino-6-methyl-4-pyrimidinyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.021206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0824978
• LogD (pH = 7.4): 2.222366
• Log P: 2.9232707
• 摩尔折射率: 108.969 cm^3
• 极化性: 40.257885 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.24
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3