1-[1-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)piperidin-3-yl]pyrrolidin-2-one

• ChemBase编号: 615707
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CCC1)C1CN(Cc2c3c4c(C(=O)OCc4cc2)ccc3)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C22H24N2O3/c25-20-7-3-11-24(20)17-4-2-10-23(13-17)12-15-8-9-16-14-27-22(26)19-6-1-5-18(15)21(16)19/h1,5-6,8-9,17H,2-4,7,10-14H2
• InChIKey: SQOWZZGCJMDQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)piperidin-3-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)piperidin-3-yl]pyrrolidin-2-one
• 别名: 1-{1-[(1-oxo-1H,3H-benzo[de]isochromen-6-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56101286
• LogD (pH = 7.4): 1.1689286
• Log P: 2.39693
• 摩尔折射率: 104.0276 cm^3
• 极化性: 41.21617 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3