4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 519758
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H27N3O3/c1-2-24-15-22(28-21(24)27)8-11-23(12-9-22)14-17-13-19(26)25-10-4-6-16-5-3-7-18(17)20(16)25/h3,5,7,13H,2,4,6,8-12,14-15H2,1H3
• InChIKey: FUUGNIXOSVDEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0603651
• LogD (pH = 7.4): 0.7115297
• Log P: 1.6550789
• 摩尔折射率: 108.1043 cm^3
• 极化性: 41.33104 Å^3
• 极化表面积: 53.09 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: 3.26
• LOG S: -4.76
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3