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

• ChemBase编号: 485547
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1cccnc1=O
• InChI: InChI=1S/C15H20N4O3/c1-17-7-2-4-15(13(17)21)5-9-19(11-15)12(20)10-18-8-3-6-16-14(18)22/h3,6,8H,2,4-5,7,9-11H2,1H3
• InChIKey: DMOQJLCVXKYLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.227009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3524288
• LogD (pH = 7.4): -1.3524286
• Log P: -1.3524286
• 摩尔折射率: 80.2886 cm^3
• 极化性: 30.357632 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -1.01
• LOG S: -1.87
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2