3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(1H-indol-1-yl)propan-2-yl]propanamide

• ChemBase编号: 358774
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: n1(ccc2c1cccc2)CC(NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NC(Cn2ccc3c2cccc3)C)CCC(=O)N1
• InChI: InChI=1S/C27H33N3O4/c1-19(18-30-15-12-21-6-4-5-7-22(21)30)28-25(31)10-13-27(14-11-26(32)29-27)17-20-8-9-23(33-2)24(16-20)34-3/h4-9,12,15-16,19H,10-11,13-14,17-18H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: AYBPNDKRLNLQQG-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-[1-(1H-indol-1-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(indol-1-yl)propan-2-yl]propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-1-yl)-1-methylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.162859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0628428
• LogD (pH = 7.4): 3.0628428
• Log P: 3.0628428
• 摩尔折射率: 130.8606 cm^3
• 极化性: 52.105606 Å^3
• 极化表面积: 81.59 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: 3.4
• LOG S: -3.75
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8