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

• ChemBase编号: 458954
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CN2C(=O)NC(=O)C2)CCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O4/c1-8(2)12-16-13(23-17-12)9-4-3-5-19(9)11(21)7-18-6-10(20)15-14(18)22/h8-9H,3-7H2,1-2H3,(H,15,20,22)
• InChIKey: SPGBMITZUXKIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11046954
• LogD (pH = 7.4): 0.10790247
• Log P: 0.110502385
• 摩尔折射率: 79.3108 cm^3
• 极化性: 29.836226 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.08
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4