7-methyl-2-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 498779
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c3c4c(C(=O)OCc4cc2)ccc3)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C22H24N2O3/c1-23-10-3-8-22(21(23)26)9-11-24(14-22)12-15-6-7-16-13-27-20(25)18-5-2-4-17(15)19(16)18/h2,4-7H,3,8-14H2,1H3
• InChIKey: FTBWBVUSIKDBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(1-oxo-1H,3H-benzo[de]isochromen-6-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.048596
• LogD (pH = 7.4): -0.13361162
• Log P: 2.4107327
• 摩尔折射率: 104.2437 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2