8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 756879
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)Cn1c(=O)nccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2)c1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C20H22N4O3/c25-17(14-24-10-4-9-21-19(24)27)23-11-7-20(8-12-23)13-16(18(26)22-20)15-5-2-1-3-6-15/h1-6,9-10,16H,7-8,11-14H2,(H,22,26)
• InChIKey: DIHGFCLIHDFGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-oxopyrimidin-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.001561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44675145
• LogD (pH = 7.4): -0.44675133
• Log P: -0.44675124
• 摩尔折射率: 99.9557 cm^3
• 极化性: 38.059048 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3