5-(naphthalen-2-ylmethyl)-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one

• ChemBase编号: 318119
• 分子式: C28H36N2O2
• 平均质量: 432.59764
• 单一同位素质量: 432.2776784
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CC2(CC1CC(C2)(C)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H36N2O2/c1-26(2)16-23-17-27(3,18-26)19-30(23)25(32)11-13-28(12-10-24(31)29-28)15-20-8-9-21-6-4-5-7-22(21)14-20/h4-9,14,23H,10-13,15-19H2,1-3H3,(H,29,31)
• InChIKey: JYOPLCUQYJCXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-2-ylmethyl)-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-2-ylmethyl)-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• 别名: 5-(2-naphthylmethyl)-5-[3-oxo-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.6692705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2618113
• LogD (pH = 7.4): 4.261813
• Log P: 4.261813
• 摩尔折射率: 127.3651 cm^3
• 极化性: 51.245705 Å^3
• 极化表面积: 49.41 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: 4.89
• LOG S: -4.77
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5