2-methyl-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 602610
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)16-19-10-15(14(3)20-16)17(23)22-8-5-6-18(12-22)7-9-21(4)11-18/h10,13H,5-9,11-12H2,1-4H3
• InChIKey: TZKCZMBXWZOEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-2-methyl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4739735
• LogD (pH = 7.4): 0.19956882
• Log P: 1.7645493
• 摩尔折射率: 92.793 cm^3
• 极化性: 35.228912 Å^3
• 极化表面积: 49.33 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: 0.97
• LOG S: -2.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2