[(3R,4R)-4-(morpholin-4-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 624202
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c2n(nc1)CCCC2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C18H28N4O3/c23-13-15-12-21(11-14(15)10-20-5-7-25-8-6-20)18(24)16-9-19-22-4-2-1-3-17(16)22/h9,14-15,23H,1-8,10-13H2/t14-,15-/m1/s1
• InChIKey: AVGHXSXLISMFGB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.367489
• LogD (pH = 7.4): -0.94498634
• Log P: -0.7720368
• 摩尔折射率: 107.3216 cm^3
• 极化性: 36.29177 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.71
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4