(2R,6R)-11-methoxy-4-(1H-pyrrole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 675723
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: [C@@]12([C@H](CN(C(=O)c3c[nH]cc3)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1c[nH]cc1)C(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-24-12-2-3-13-14-8-20(16(21)11-4-5-19-7-11)9-18(14,17(22)23)10-25-15(13)6-12/h2-7,14,19H,8-10H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: XIQSQOULAMKUIY-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.766705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62153596
• LogD (pH = 7.4): -2.1645324
• Log P: 1.1128262
• 摩尔折射率: 88.8229 cm^3
• 极化性: 33.838726 Å^3
• 极化表面积: 91.86 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 3