8-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 623045
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1nc(nc(c1)C)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)11-23-12-19(10-17(23)24)5-7-22(8-6-19)18(25)16-9-14(3)20-15(4)21-16/h9,13H,5-8,10-12H2,1-4H3
• InChIKey: NEDBKFVHZOYIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1629331
• LogD (pH = 7.4): 1.1630374
• Log P: 1.1630388
• 摩尔折射率: 96.7433 cm^3
• 极化性: 36.77468 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3