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

• ChemBase编号: 334805
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCC(CO)(C)C)CCC1=O
• Canonical SMILES: OCC(CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)(C)C
• InChI: InChI=1S/C24H32N2O4/c1-23(2,16-27)15-25-21(28)10-12-24(13-11-22(29)26-24)14-17-8-9-20(30-3)19-7-5-4-6-18(17)19/h4-9,27H,10-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: PAPDHYNNXDPUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339107
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0107894
• LogD (pH = 7.4): 2.0107899
• Log P: 2.0107899
• 摩尔折射率: 116.2736 cm^3
• 极化性: 46.59637 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -2.46
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8