2-methyl-9-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 427755
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c4c(C(=O)OCc4cc1)ccc3)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)Cc2ccc3c4c2cccc4C(=O)OC3)CCC1=O
• InChI: InChI=1S/C23H26N2O3/c1-24-15-23(8-7-20(24)26)9-11-25(12-10-23)13-16-5-6-17-14-28-22(27)19-4-2-3-18(16)21(17)19/h2-6H,7-15H2,1H3
• InChIKey: ODICFDHZLQNNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(1-oxo-1H,3H-benzo[de]isochromen-6-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9837943
• LogD (pH = 7.4): 0.44114307
• Log P: 2.3433669
• 摩尔折射率: 108.7929 cm^3
• 极化性: 43.06027 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: 1.95
• LOG S: -3.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2