N-[(3-methylpyridin-2-yl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 589217
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCc2ncccc2C)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCc1ncccc1C
• InChI: InChI=1S/C25H27N3O2/c1-18-6-5-15-26-22(18)17-27-23(29)11-13-25(14-12-24(30)28-25)16-20-9-4-8-19-7-2-3-10-21(19)20/h2-10,15H,11-14,16-17H2,1H3,(H,27,29)(H,28,30)
• InChIKey: SMHITAOCXKZXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[(3-methyl-2-pyridinyl)methyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.290709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.870672
• LogD (pH = 7.4): 2.9278383
• Log P: 2.9286222
• 摩尔折射率: 116.8681 cm^3
• 极化性: 46.57595 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.74
• LOG S: -3.56
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7