3-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 413855
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H21N3O3/c1-12-5-2-3-6-13(12)14-7-4-10-19(14)16(22)11-20-15(21)8-9-18-17(20)23/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,23)
• InChIKey: ARTWFORPJQQABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.642567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8323202
• LogD (pH = 7.4): 0.83232
• Log P: 0.8323202
• 摩尔折射率: 85.2074 cm^3
• 极化性: 32.702038 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3