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

• ChemBase编号: 765954
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H16FN3O3/c16-11-3-1-10(2-4-11)12-6-8-18(12)14(21)9-19-13(20)5-7-17-15(19)22/h1-4,12H,5-9H2,(H,17,22)
• InChIKey: ZMNRSPKSYJENIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.055761933
• LogD (pH = 7.4): -0.055763
• Log P: -0.055761922
• 摩尔折射率: 75.738 cm^3
• 极化性: 28.857805 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: -0.79
• LOG S: -2.06
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3