9-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 765047
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)nc(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)10-14-11-15(22-13(3)21-14)16(24)23-8-4-18(5-9-23)17(25)19-6-7-20-18/h11-12,20H,4-10H2,1-3H3,(H,19,25)
• InChIKey: RVNXRVKSPKGYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.304275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4727675
• LogD (pH = 7.4): 0.011510275
• Log P: 0.22224443
• 摩尔折射率: 95.2452 cm^3
• 极化性: 36.46695 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3