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

• ChemBase编号: 753623
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CCN(CC1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-20-7-5-13(6-8-20)21-10-16-15-4-3-14(24-2)9-17(15)25-12-19(16,11-21)18(22)23/h3-4,9,13,16H,5-8,10-12H2,1-2H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: LMAVJEPGSLBMAN-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1094317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4120247
• LogD (pH = 7.4): -1.9477485
• Log P: -1.7611884
• 摩尔折射率: 94.5735 cm^3
• 极化性: 37.008186 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.71
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3