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

• ChemBase编号: 373782
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCC2CC2)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCC2CC2)CCC(=O)N1
• InChI: InChI=1S/C20H28N2O4/c1-25-16-6-5-15(11-17(16)26-2)12-20(10-8-19(24)22-20)9-7-18(23)21-13-14-3-4-14/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: YMCPVIDWGJWHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.104773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.302686
• LogD (pH = 7.4): 1.3026862
• Log P: 1.3026862
• 摩尔折射率: 98.3116 cm^3
• 极化性: 38.43765 Å^3
• 极化表面积: 76.66 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: 1.28
• LOG S: -1.92
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7