2-(2,6-dimethylpyrimidine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 411151
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2nc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H22N4O2/c1-11-9-13(18-12(2)17-11)14(21)20-8-6-16(10-20)5-4-7-19(3)15(16)22/h9H,4-8,10H2,1-3H3
• InChIKey: BDXDZXZRKAAHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylpyrimidine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,6-dimethylpyrimidine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3965018
• LogD (pH = 7.4): 0.39660522
• Log P: 0.39660653
• 摩尔折射率: 83.0509 cm^3
• 极化性: 31.268969 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.57
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1