7-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 674025
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H22N4O4/c1-11-7-12(2)20(14(22)17-11)8-13(21)19-6-4-5-16(10-19)9-18(3)15(23)24-16/h7H,4-6,8-10H2,1-3H3
• InChIKey: RWHRMVUEOPYHKI-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[4.5]decan-2-one
• IUPAC传统名: 7-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.198763
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76355153
• LogD (pH = 7.4): -0.7635514
• Log P: -0.7635514
• 摩尔折射率: 87.017 cm^3
• 极化性: 32.92252 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: -0.52
• LOG S: -2.5
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2