10-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 347265
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C21H23N3O3/c1-22-9-3-7-21(20(22)27)8-11-24(13-21)19(26)16-12-23-10-6-14-4-2-5-15(17(14)23)18(16)25/h2,4-5,12H,3,6-11,13H2,1H3
• InChIKey: IRNUHABEAPJNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.005312
• LogD (pH = 7.4): 1.0053124
• Log P: 1.0053126
• 摩尔折射率: 102.8659 cm^3
• 极化性: 38.33925 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1