3-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 428204
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)17-21-12-15(14(3)22-17)18(25)23-10-7-19(8-11-23)5-4-16(24)20-9-6-19/h12-13H,4-11H2,1-3H3,(H,20,24)
• InChIKey: HEHZCGJDCNPJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.962968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1965013
• LogD (pH = 7.4): 1.1966138
• Log P: 1.1966153
• 摩尔折射率: 97.0318 cm^3
• 极化性: 36.77036 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -0.58
• LOG S: -2.53
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2