7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 416687
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1nc(nc(c1)CC(C)C)N)CC2)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)6-11-7-12(19-14(17)18-11)13(22)21-5-4-16(9-21)8-20(3)15(23)24-16/h7,10H,4-6,8-9H2,1-3H3,(H2,17,18,19)
• InChIKey: TXWVYQNBJZJFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 16.143822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7116326
• LogD (pH = 7.4): 0.71220046
• Log P: 0.7122077
• 摩尔折射率: 88.6376 cm^3
• 极化性: 33.23005 Å^3
• 极化表面积: 101.65 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.07
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 3