2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 543367
• 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(C)cccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)CC(=O)NCc2ccccc2C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-17-4-2-3-5-18(17)14-22-19(26)15-23-10-8-21(9-11-23)7-6-20(27)24(16-21)12-13-25/h2-5,25H,6-16H2,1H3,(H,22,26)
• InChIKey: BQGJYEKSOLKOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.233691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6173431
• LogD (pH = 7.4): 0.07340632
• Log P: 0.51722205
• 摩尔折射率: 105.8998 cm^3
• 极化性: 40.980335 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.26
• LOG S: -3.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6