10-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 479078
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C23H24N4O2/c1-15-12-18(13-16(2)24-15)25-8-10-26(11-9-25)23(29)20-14-27-7-6-17-4-3-5-19(21(17)27)22(20)28/h3-5,12-14H,6-11H2,1-2H3
• InChIKey: WCCHDSGCRNUGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07469252
• LogD (pH = 7.4): 0.22463833
• Log P: 1.8367112
• 摩尔折射率: 113.8277 cm^3
• 极化性: 41.995457 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -5.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2