8-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 660047
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CCC2(CN(C(=O)C2)C)CC1)N
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C15H21N5O3/c1-19-9-15(8-13(19)23)2-4-20(5-3-15)12(22)7-10-6-11(21)18-14(16)17-10/h6H,2-5,7-9H2,1H3,(H3,16,17,18,21)
• InChIKey: QJNJTUXVEAQXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-amino-6-oxo-1,6-dihydro-4-pyrimidinyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.141185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1651835
• LogD (pH = 7.4): -2.152027
• Log P: -2.1448178
• 摩尔折射率: 84.1797 cm^3
• 极化性: 31.515614 Å^3
• 极化表面积: 108.1 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: 2
• Log P: -0.94
• LOG S: -2.04
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 2