3-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 621311
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-12-14(17(25)21-13(2)20-12)11-16(24)22-9-6-18(7-10-22)4-3-15(23)19-8-5-18/h3-11H2,1-2H3,(H,19,23)(H,20,21,25)
• InChIKey: RCSQVPASIFYOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.197291
• LogD (pH = 7.4): -1.2030085
• Log P: -1.1971959
• 摩尔折射率: 94.4283 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 90.87 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: 2
• Log P: -0.73
• LOG S: -2.41
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2