1-(2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 619464
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H28N4O4/c24-15-11-22(18(27)20-15)12-16(25)21-10-8-19(13-21)7-4-9-23(17(19)26)14-5-2-1-3-6-14/h14H,1-13H2,(H,20,24,27)
• InChIKey: PYZQKXLTNWSJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-[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: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3570067
• LogD (pH = 7.4): -0.3595646
• 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: 0.62
• LOG S: -2.47
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3