N-({1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 561826
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(Cc2c(c3ccccc3)cccc2)CC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-16(23)21-13-17-11-12-22(14-17)15-19-9-5-6-10-20(19)18-7-3-2-4-8-18/h2-10,17H,11-15H2,1H3,(H,21,23)
• InChIKey: ZUCFRPAHJCSHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-{[1-(biphenyl-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.173214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.74819595
• LogD (pH = 7.4): 0.4960922
• Log P: 2.649481
• 摩尔折射率: 94.6807 cm^3
• 极化性: 38.103054 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.64
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5