1-(3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 519456
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC3(CN(CC3)C)CCC2)ccc1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H26N4O2/c1-21-10-7-19(13-21)6-3-9-22(14-19)17(24)15-4-2-5-16(12-15)23-11-8-20-18(23)25/h2,4-5,12H,3,6-11,13-14H2,1H3,(H,20,25)
• InChIKey: QRTJPFWGURSDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-{3-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]phenyl}imidazolidin-2-one

理论计算性质

Provided by Chembridge

• LOG S: -2.78
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.27

JChem

• 摩尔折射率: 97.2947 cm^3
• 极化性: 36.935326 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.555228
• LogD (pH = 7.4): -0.9560607
• Log P: 0.63940257