4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 753489
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H27N5O3/c1-12-14(17(26)21-13(2)20-12)10-16(25)23-9-8-22(3)18(11-23)5-4-15(24)19-7-6-18/h4-11H2,1-3H3,(H,19,24)(H,20,21,26)
• InChIKey: ZAEJMGKSHCCPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.245374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5057716
• LogD (pH = 7.4): -2.7438142
• Log P: -2.2283945
• 摩尔折射率: 98.1721 cm^3
• 极化性: 37.38085 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.37
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2