3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 358280
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C(c1c(C)cccc1)(NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1OC)CC1(CCC(=O)NC(c2ccccc2C)c2ccncc2)CCC(=O)N1
• InChI: InChI=1S/C29H33N3O4/c1-20-6-4-5-7-23(20)28(22-12-16-30-17-13-22)31-26(33)10-14-29(15-11-27(34)32-29)19-21-8-9-24(35-2)25(18-21)36-3/h4-9,12-13,16-18,28H,10-11,14-15,19H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: LQMKBIGAORPVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(2-methylphenyl)(4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.902048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.220289
• LogD (pH = 7.4): 3.3250074
• Log P: 3.3265712
• 摩尔折射率: 138.1493 cm^3
• 极化性: 53.6715 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.22
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8