2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 861842
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCc1c(C)cccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CC(=O)NCc2ccccc2C)CCC1=O
• InChI: InChI=1S/C21H31N3O2/c1-3-24-16-21(11-9-20(24)26)10-6-12-23(15-21)14-19(25)22-13-18-8-5-4-7-17(18)2/h4-5,7-8H,3,6,9-16H2,1-2H3,(H,22,25)
• InChIKey: ZHVUPVRJMXKMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.633058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2991987
• LogD (pH = 7.4): 1.3495692
• Log P: 1.7200395
• 摩尔折射率: 104.2021 cm^3
• 极化性: 40.357525 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5