N-methyl-1-{[3-(naphthalen-2-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 673608
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: C1(C(=O)NC)CN(Cc2cc(c3cc4c(cc3)cccc4)ccc2)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cccc(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O/c1-24-23(26)22-11-12-25(16-22)15-17-5-4-8-19(13-17)21-10-9-18-6-2-3-7-20(18)14-21/h2-10,13-14,22H,11-12,15-16H2,1H3,(H,24,26)
• InChIKey: YATDHYZBTICSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[3-(naphthalen-2-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{[3-(naphthalen-2-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-[3-(2-naphthyl)benzyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.075499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37178573
• LogD (pH = 7.4): 1.6700544
• Log P: 3.7525275
• 摩尔折射率: 106.5329 cm^3
• 极化性: 43.869114 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4