3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,3-diazinane-2,4-dione

• ChemBase编号: 827893
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C16H22N4O4/c1-10(2)13-8-11(18-24-13)12-4-3-7-19(12)15(22)9-20-14(21)5-6-17-16(20)23/h8,10,12H,3-7,9H2,1-2H3,(H,17,23)
• InChIKey: CYVQLUIVGNYWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.792117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004161033
• LogD (pH = 7.4): 0.0041601155
• Log P: 0.0041618664
• 摩尔折射率: 85.3064 cm^3
• 极化性: 32.470337 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.94
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4