1-(4-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 669749
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC3(CCN(CC3)C)CCC2)cc1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C21H28N4O3/c1-23-12-8-21(9-13-23)7-2-11-24(14-10-21)19(27)16-3-5-17(6-4-16)25-15-18(26)22-20(25)28/h3-6H,2,7-15H2,1H3,(H,22,26,28)
• InChIKey: YXGRIXDDCBPBJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-{4-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.017348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.60441
• LogD (pH = 7.4): -1.6939783
• Log P: -0.3760578
• 摩尔折射率: 106.8838 cm^3
• 极化性: 40.704082 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2