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

• ChemBase编号: 637941
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H24N4O4/c1-13-3-5-15(6-4-13)11-21-9-10-22(14(2)18(21)26)17(25)12-23-16(24)7-8-20-19(23)27/h3-6,14H,7-12H2,1-2H3,(H,20,27)
• InChIKey: SVPXROKNXHIQKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11761221
• LogD (pH = 7.4): -0.11761265
• Log P: -0.117612205
• 摩尔折射率: 98.2213 cm^3
• 极化性: 37.6332 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4