N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 328152
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)N(Cc2cc(c(cc2)OC)OC)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C30H34N2O4/c1-32(21-23-11-14-26(35-2)27(19-23)36-3)29(34)16-18-30(17-15-28(33)31-30)20-22-9-12-25(13-10-22)24-7-5-4-6-8-24/h4-14,19H,15-18,20-21H2,1-3H3,(H,31,33)
• InChIKey: IZJBFOJETKMQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.53
• 极化表面积: 67.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.234949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.117483
• LogD (pH = 7.4): 4.1174836
• Log P: 4.1174836
• 摩尔折射率: 141.0151 cm^3
• 极化性: 56.022144 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10