1-(2-methyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 629471
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC3(OCCC3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H25N3O3/c1-14-3-4-15(13-16(14)22-11-8-20-18(22)24)17(23)21-9-6-19(7-10-21)5-2-12-25-19/h3-4,13H,2,5-12H2,1H3,(H,20,24)
• InChIKey: ROBROKIHXRDJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8957938
• LogD (pH = 7.4): 0.8957939
• Log P: 0.8957939
• 摩尔折射率: 95.4604 cm^3
• 极化性: 36.042686 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.12
• LOG S: -2.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2