N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 784158
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c2[nH]ccc2ccc1N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H22N4O/c1-2-8-20(9-3-1)14-11-21-10-13(14)18-15-5-4-12-6-7-17-16(12)19-15/h4-7,13-14H,1-3,8-11H2,(H2,17,18,19)/t13-,14-/m0/s1
• InChIKey: RRRJIFVOZVUMSR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.504562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86276096
• LogD (pH = 7.4): 0.9959027
• Log P: 2.0590775
• 摩尔折射率: 84.0235 cm^3
• 极化性: 32.446587 Å^3
• 极化表面积: 53.18 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.58
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 3