N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 822379
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1c([nH]cc1C)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1[nH]cc(n1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-19-17-27-23(28-19)18-30(2)25(32)13-15-26(14-12-24(31)29-26)16-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-11,17H,12-16,18H2,1-2H3,(H,27,28)(H,29,31)
• InChIKey: NDCMVAMHZXWUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.830773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8904068
• LogD (pH = 7.4): 2.4996767
• Log P: 2.5188928
• 摩尔折射率: 124.962 cm^3
• 极化性: 49.564217 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.16
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8