2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol

• ChemBase编号: 339108
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3nc4c(c(c3)O)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22-11-18(25-21-4-2-1-3-20(21)22)14-26-12-16-5-6-19(26)15-27(13-16)23(29)17-7-9-24-10-8-17/h1-4,7-11,16,19H,5-6,12-15H2,(H,25,28)/t16-,19-/m1/s1
• InChIKey: RRNMMUWARLLGGB-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol
• 别名: 2-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.025952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9420071
• LogD (pH = 7.4): 2.0538898
• Log P: 2.130806
• 摩尔折射率: 110.637 cm^3
• 极化性: 43.880703 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3