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

• ChemBase编号: 735096
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H26N4O4/c23-14-9-19-17(26)22(14)11-15(24)21-8-6-18(12-21)5-2-7-20(16(18)25)10-13-3-1-4-13/h13H,1-12H2,(H,19,26)
• InChIKey: DOKITWIKIKPJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[7-(cyclobutylmethyl)-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): -0.93109804
• LogD (pH = 7.4): -0.93110996
• Log P: -0.9310966
• 摩尔折射率: 92.7989 cm^3
• 极化性: 35.915333 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: -0.1
• LOG S: -3.07
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4