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

• ChemBase编号: 529112
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2ncccc2C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2ncccc2C)CCC(=O)N1
• InChI: InChI=1S/C26H29N3O3/c1-18-6-5-15-27-22(18)17-28-24(30)11-13-26(14-12-25(31)29-26)16-19-9-10-23(32-2)21-8-4-3-7-20(19)21/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: IJAXNASBMIIWJX-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-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[(3-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.1599455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7130005
• LogD (pH = 7.4): 2.770167
• Log P: 2.770951
• 摩尔折射率: 123.3313 cm^3
• 极化性: 49.078606 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.65
• LOG S: -3.59
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7