5-(3-{6-azabicyclo[3.2.1]octan-6-yl}-3-oxopropyl)-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 848745
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)C2CC(C1)CCC2
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N2CC3CC2CCC3)CCC(=O)N1
• InChI: InChI=1S/C22H30N2O3/c1-27-19-7-3-4-16(13-19)14-22(10-8-20(25)23-22)11-9-21(26)24-15-17-5-2-6-18(24)12-17/h3-4,7,13,17-18H,2,5-6,8-12,14-15H2,1H3,(H,23,25)
• InChIKey: FQFSOLQYWWLRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{6-azabicyclo[3.2.1]octan-6-yl}-3-oxopropyl)-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(3-{6-azabicyclo[3.2.1]octan-6-yl}-3-oxopropyl)-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-[3-(6-azabicyclo[3.2.1]oct-6-yl)-3-oxopropyl]-5-(3-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.329469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.149597
• LogD (pH = 7.4): 2.1495981
• Log P: 2.1495981
• 摩尔折射率: 103.9563 cm^3
• 极化性: 40.700024 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5