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

• ChemBase编号: 778751
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H28N4O4/c24-15-11-20-18(27)23(15)12-16(25)21-10-8-19(13-21)7-4-9-22(17(19)26)14-5-2-1-3-6-14/h14H,1-13H2,(H,20,27)
• InChIKey: GCZGUVGQRIKSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(7-cyclohexyl-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): -0.35697415
• LogD (pH = 7.4): -0.35698542
• Log P: -0.356972
• 摩尔折射率: 97.2701 cm^3
• 极化性: 37.74299 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: 0.49
• LOG S: -2.36
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3