7-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 592880
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H20N4O4/c1-10-6-11(2)19(13(21)16-10)7-12(20)18-5-4-15(9-18)8-17(3)14(22)23-15/h6H,4-5,7-9H2,1-3H3
• InChIKey: RTZOPYOLWSJFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 16.197712
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2809142
• LogD (pH = 7.4): -1.2809141
• Log P: -1.2809141
• 摩尔折射率: 82.3724 cm^3
• 极化性: 31.096785 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: -1.08
• LOG S: -1.92
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2