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

• ChemBase编号: 526939
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NC(Cc2cnccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NC(Cc2cccnc2)C)CCC(=O)N1
• InChI: InChI=1S/C27H31N3O3/c1-19(16-20-6-5-15-28-18-20)29-25(31)11-13-27(14-12-26(32)30-27)17-21-9-10-24(33-2)23-8-4-3-7-22(21)23/h3-10,15,18-19H,11-14,16-17H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: OZYKBNVCYTZMGX-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-[1-(pyridin-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[1-methyl-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.208706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7907455
• LogD (pH = 7.4): 2.879994
• Log P: 2.881294
• 摩尔折射率: 127.9861 cm^3
• 极化性: 51.00194 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: 2.65
• LOG S: -3.5
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8