1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 836847
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1c(C)nc2n1cccc2)cccc3
• InChI: InChI=1S/C22H23N3O3/c1-15-18(25-9-5-4-8-20(25)23-15)10-21(27)24-11-17-16-6-2-3-7-19(16)28-14-22(17,12-24)13-26/h2-9,17,26H,10-14H2,1H3/t17-,22-/m1/s1
• InChIKey: LUKSJVXZZVHIMS-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: [(3aS*,9bS*)-2-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18452571
• LogD (pH = 7.4): 0.51019603
• Log P: 0.53598994
• 摩尔折射率: 106.0572 cm^3
• 极化性: 40.424488 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3