(2R,6R)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 703981
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(nc1)N(C)C)cccc3
• InChI: InChI=1S/C20H23N3O3/c1-22(2)18-8-7-14(9-21-18)10-23-11-16-15-5-3-4-6-17(15)26-13-20(16,12-23)19(24)25/h3-9,16H,10-13H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: JLDUEJVSMNMIHT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9016733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43781924
• LogD (pH = 7.4): -0.41670537
• Log P: -0.41413334
• 摩尔折射率: 99.857 cm^3
• 极化性: 37.99105 Å^3
• 极化表面积: 65.9 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: 2.55
• LOG S: -6.03
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4