2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 569040
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NCc1c(OC)cccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CC(=O)NCc2ccccc2OC)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-3-24-16-21(9-8-20(24)26)10-12-23(13-11-21)15-19(25)22-14-17-6-4-5-7-18(17)27-2/h4-7H,3,8-16H2,1-2H3,(H,22,25)
• InChIKey: OJLDDYGLSYBDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.255916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1374112
• LogD (pH = 7.4): 0.5158149
• Log P: 0.89303935
• 摩尔折射率: 105.7781 cm^3
• 极化性: 41.112328 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6