(1S,9S)-11-{1H-pyrrolo[2,3-b]pyridin-6-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 408308
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n12c([C@@H]3CN(c4nc5[nH]ccc5cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N4O/c23-17-3-1-2-15-14-8-12(10-22(15)17)9-21(11-14)16-5-4-13-6-7-19-18(13)20-16/h1-7,12,14H,8-11H2,(H,19,20)
• InChIKey: LGDFGMRXYGIVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{1H-pyrrolo[2,3-b]pyridin-6-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{1H-pyrrolo[2,3-b]pyridin-6-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-6-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

• Acid pKa: 15.499541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.295055
• LogD (pH = 7.4): 1.8230063
• Log P: 1.8373237
• 摩尔折射率: 91.9172 cm^3
• 极化性: 33.90621 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.22
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1