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

• ChemBase编号: 353882
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C31H31N3O3/c1-37-27-12-11-24(25-9-5-6-10-26(25)27)21-31(18-14-29(36)34-31)17-13-28(35)33-30(22-7-3-2-4-8-22)23-15-19-32-20-16-23/h2-12,15-16,19-20,30H,13-14,17-18,21H2,1H3,(H,33,35)(H,34,36)
• InChIKey: SLFNYIINAQZKBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8540132
• LogD (pH = 7.4): 3.9587345
• Log P: 3.9602978
• 摩尔折射率: 143.0951 cm^3
• 极化性: 56.925068 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 3.55
• LOG S: -4.85
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8