7-methyl-2-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 706452
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c(nc(nc2)C(C)C)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)15-19-10-14(13(3)20-15)16(23)22-9-7-18(11-22)6-5-8-21(4)17(18)24/h10,12H,5-9,11H2,1-4H3
• InChIKey: AITMKAJZIXMHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-isopropyl-4-methylpyrimidin-5-yl)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): 1.1950108
• LogD (pH = 7.4): 1.1951234
• Log P: 1.1951249
• 摩尔折射率: 92.6243 cm^3
• 极化性: 34.93407 Å^3
• 极化表面积: 66.4 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: 0.11
• LOG S: -3.01
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2