[(2S,6S)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 543708
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc2n(c1)cccc2)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nc2n(c1)cccc2)cccc3
• InChI: InChI=1S/C20H21N3O2/c24-13-20-12-22(9-15-10-23-8-4-3-7-19(23)21-15)11-17(20)16-5-1-2-6-18(16)25-14-20/h1-8,10,17,24H,9,11-14H2/t17-,20-/m1/s1
• InChIKey: LIJBSOMVUHHTAT-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(imidazo[1,2-a]pyridin-2-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0374854
• LogD (pH = 7.4): 0.6752977
• Log P: 1.2293295
• 摩尔折射率: 96.6855 cm^3
• 极化性: 37.053566 Å^3
• 极化表面积: 50.0 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: 1.92
• LOG S: -2.28
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 3