8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 663348
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)11-23-12-19(9-17(23)25)4-6-22(7-5-19)16(24)8-15-10-20-14(3)21-18(15)26/h10,13H,4-9,11-12H2,1-3H3,(H,20,21,26)
• InChIKey: CCXAOQVPYCICIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66463745
• LogD (pH = 7.4): -0.6700986
• Log P: -0.6645192
• 摩尔折射率: 97.8941 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4