N-(1-hydroxypropan-2-yl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 337337
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NC(CO)C)CCC1=O
• Canonical SMILES: OCC(NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C22H28N2O4/c1-15(14-25)23-20(26)9-11-22(12-10-21(27)24-22)13-16-7-8-19(28-2)18-6-4-3-5-17(16)18/h3-8,15,25H,9-14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: MPAHNGAYDSWMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxypropan-2-yl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-(1-hydroxypropan-2-yl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2-hydroxy-1-methylethyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.277306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3957298
• LogD (pH = 7.4): 1.3957299
• Log P: 1.39573
• 摩尔折射率: 107.0677 cm^3
• 极化性: 42.910904 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.0
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7