1-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 557846
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC3(OCC2)CNCCOC3)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H24N4O4/c23-16(14-2-1-3-15(10-14)22-6-4-20-17(22)24)21-7-9-26-18(12-21)11-19-5-8-25-13-18/h1-3,10,19H,4-9,11-13H2,(H,20,24)
• InChIKey: XGUVOBGSWFEOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)phenyl]imidazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.751048
• LogD (pH = 7.4): -2.2599258
• Log P: -0.72624826
• 摩尔折射率: 94.9463 cm^3
• 极化性: 36.53543 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.585186

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.0
• LOG S: -1.43
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 2