(2R,6R)-4-[(5-ethylfuran-2-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 385501
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1oc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C20H23NO5/c1-3-13-7-8-14(26-13)9-21-10-16-15-5-4-6-17(24-2)18(15)25-12-20(16,11-21)19(22)23/h4-8,16H,3,9-12H2,1-2H3,(H,22,23)/t16-,20-/m1/s1
• InChIKey: FWNAXYUGKXHWIE-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(5-ethylfuran-2-yl)methyl]-10-methoxy-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-[(5-ethylfuran-2-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(5-ethyl-2-furyl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.320427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27294323
• LogD (pH = 7.4): -0.27829337
• Log P: -0.27153412
• 摩尔折射率: 95.7996 cm^3
• 极化性: 37.083363 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.72
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5