(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

• ChemBase编号: 4894
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C(=O)O[C@H]2C[C@H]3CC[C@H](N3C)C2)c[nH]c2ncccc12
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+
• InChIKey: WQGFCATXRXQKNB-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• IUPAC传统名: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• 别名: (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE

登记号

• PubChem SID: 160968326; 99443714
• PubChem CID: 24752838

理论计算性质

JChem

• Acid pKa: 11.638246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.596136
• LogD (pH = 7.4): -0.15200464
• Log P: 1.7774122
• 摩尔折射率: 79.298 cm^3
• 极化性: 31.363665 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -2.46
• 溶解度: 9.83e-01 g/l

详细说明

DrugBank - DB07243

Drug information: experimental