10-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 745264
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C22H24N4O3/c1-24-12-8-23-21(24)19(27)15-6-9-25(10-7-15)22(29)17-13-26-11-5-14-3-2-4-16(18(14)26)20(17)28/h2-4,8,12-13,15,19,27H,5-7,9-11H2,1H3
• InChIKey: AOFUIJNCNLKUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-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-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5839745
• LogD (pH = 7.4): 0.93883616
• Log P: 0.9468657
• 摩尔折射率: 110.3317 cm^3
• 极化性: 41.121838 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -1.7
• LOG S: -1.92
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3