(2R,6R)-11-methoxy-4-[2-(piperidin-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 689896
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CN1CCCCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)CN1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-26-14-5-6-15-16-10-22(18(23)11-21-7-3-2-4-8-21)12-20(16,19(24)25)13-27-17(15)9-14/h5-6,9,16H,2-4,7-8,10-13H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: SQRIXNMLLWAWNA-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(piperidin-1-yl)acetyl]-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)-11-methoxy-4-[2-(piperidin-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-(piperidin-1-ylacetyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.644507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8002656
• LogD (pH = 7.4): -1.918707
• Log P: -1.8009927
• 摩尔折射率: 98.9646 cm^3
• 极化性: 38.56615 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4