5-(furan-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: 357913
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CC2(CC1CC(C2)(C)C)C)Cc1ccco1
• InChI: InChI=1S/C22H32N2O3/c1-20(2)11-16-12-21(3,14-20)15-24(16)19(26)7-9-22(8-6-18(25)23-22)13-17-5-4-10-27-17/h4-5,10,16H,6-9,11-15H2,1-3H3,(H,23,25)
• InChIKey: PYCBZOKROJMJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-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-(furan-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-furylmethyl)-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: 14.157351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1038795
• LogD (pH = 7.4): 2.1038816
• Log P: 2.1038816
• 摩尔折射率: 103.4162 cm^3
• 极化性: 40.57701 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.74
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5