N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 441529
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)N[C@@H](c2ccc(cc2)OC)C)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N[C@@H](c2ccc(cc2)OC)C)CCC(=O)N1
• InChI: InChI=1S/C24H30N2O4/c1-17(19-6-10-21(30-3)11-7-19)25-22(27)12-14-24(15-13-23(28)26-24)16-18-4-8-20(29-2)9-5-18/h4-11,17H,12-16H2,1-3H3,(H,25,27)(H,26,28)/t17-,24?/m1/s1
• InChIKey: GCDWMBSOJVOPIA-BPNWFJGMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.140988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.663157
• LogD (pH = 7.4): 2.663157
• Log P: 2.6631572
• 摩尔折射率: 115.401 cm^3
• 极化性: 45.056576 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: 2.76
• LOG S: -2.98
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7