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

• ChemBase编号: 345672
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)N(C(C)C)CCOC)CCC1=O
• Canonical SMILES: COCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)OC)C(C)C
• InChI: InChI=1S/C22H34N2O5/c1-16(2)24(12-13-27-3)21(26)9-11-22(10-8-20(25)23-22)15-17-6-7-18(28-4)19(14-17)29-5/h6-7,14,16H,8-13,15H2,1-5H3,(H,23,25)
• InChIKey: DTKNGKYDCYTCLU-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-methoxyethyl)-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-isopropyl-N-(2-methoxyethyl)propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-isopropyl-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.217042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.472192
• LogD (pH = 7.4): 1.4721924
• Log P: 1.4721925
• 摩尔折射率: 111.4772 cm^3
• 极化性: 43.545357 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.9
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7