1-[1-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)piperidin-4-yl]pyrrolidin-2-one

• ChemBase编号: 550571
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c3c4c(C(=O)OCc4cc2)ccc3)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C22H24N2O3/c25-20-5-2-10-24(20)17-8-11-23(12-9-17)13-15-6-7-16-14-27-22(26)19-4-1-3-18(15)21(16)19/h1,3-4,6-7,17H,2,5,8-14H2
• InChIKey: YIMMEQWWHNNIDT-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-4-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-4-yl]pyrrolidin-2-one
• 别名: 1-{1-[(1-oxo-1H,3H-benzo[de]isochromen-6-yl)methyl]piperidin-4-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): -1.1151285
• LogD (pH = 7.4): 0.577031
• Log P: 1.939527
• 摩尔折射率: 104.2484 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: 1.63
• LOG S: -3.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3