1-(5-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2-methylphenyl)imidazolidin-2-one

• ChemBase编号: 712188
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC3(CCC2)CCNCC3)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H30N4O2/c1-16-3-4-17(15-18(16)25-14-11-23-20(25)27)19(26)24-12-2-5-21(8-13-24)6-9-22-10-7-21/h3-4,15,22H,2,5-14H2,1H3,(H,23,27)
• InChIKey: SYOWTCRHYSPTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2-methylphenyl)imidazolidin-2-one
• IUPAC传统名: 1-(5-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-2-methylphenyl)imidazolidin-2-one
• 别名: 1-[5-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-2-methylphenyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.883847
• LogD (pH = 7.4): -1.4106911
• Log P: 1.3470985
• 摩尔折射率: 106.5512 cm^3
• 极化性: 40.53799 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2