N-(1-hydroxy-2-methylpropan-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 348129
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC(CO)(C)C)CCC1=O
• Canonical SMILES: OCC(NC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C22H28N2O3/c1-21(2,15-25)23-19(26)9-11-22(12-10-20(27)24-22)14-16-7-8-17-5-3-4-6-18(17)13-16/h3-8,13,25H,9-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: FNDZMVUOLKFWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.336655
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8339777
• LogD (pH = 7.4): 1.8339779
• Log P: 1.8339779
• 摩尔折射率: 105.2427 cm^3
• 极化性: 42.241295 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.21
• LOG S: -2.78
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7