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

• ChemBase编号: 383956
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1C(Cc2cc(OC)ccc2)(CCC(=O)NC(Cc2cnccc2)C)CCC1=O
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NC(Cc2cccnc2)C)CCC(=O)N1
• InChI: InChI=1S/C23H29N3O3/c1-17(13-19-6-4-12-24-16-19)25-21(27)8-10-23(11-9-22(28)26-23)15-18-5-3-7-20(14-18)29-2/h3-7,12,14,16-17H,8-11,13,15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: HPAUDVKXUTZQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• 别名: 3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-methyl-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.069648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8012688
• LogD (pH = 7.4): 1.8905171
• Log P: 1.8918172
• 摩尔折射率: 111.5359 cm^3
• 极化性: 43.48372 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: 1.48
• LOG S: -2.56
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8