3-{2-oxo-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 709820
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H24N4O4/c1-11(2)19-6-3-4-16(14(19)23)5-7-18(10-16)13(22)9-20-12(21)8-17-15(20)24/h11H,3-10H2,1-2H3,(H,17,24)
• InChIKey: IDBVJAGDTIRWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.906332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3828603
• LogD (pH = 7.4): -1.3828729
• Log P: -1.3828596
• 摩尔折射率: 85.4233 cm^3
• 极化性: 32.97312 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.37
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3