(1S,9S)-11-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 561353
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c([C@@H]3CN(c4nnc(c5n(ccn5)C)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C19H20N6O/c1-23-8-7-20-19(23)15-5-6-17(22-21-15)24-10-13-9-14(12-24)16-3-2-4-18(26)25(16)11-13/h2-8,13-14H,9-12H2,1H3
• InChIKey: XYZKYDDHRQUALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9051966
• LogD (pH = 7.4): 0.9071316
• Log P: 0.9071563
• 摩尔折射率: 113.3225 cm^3
• 极化性: 37.332584 Å^3
• 极化表面积: 67.15 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: 0.38
• LOG S: -2.06
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2