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

• ChemBase编号: 715884
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1oc(cc1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C19H21NO5/c1-12-3-4-14(25-12)8-20-9-16-15-6-5-13(23-2)7-17(15)24-11-19(16,10-20)18(21)22/h3-7,16H,8-11H2,1-2H3,(H,21,22)/t16-,19-/m1/s1
• InChIKey: KLOOWUIBSFZBDR-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[(5-methylfuran-2-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)-11-methoxy-4-[(5-methylfuran-2-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*)-7-methoxy-2-[(5-methyl-2-furyl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3665457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79616344
• LogD (pH = 7.4): -0.7984962
• Log P: -0.79449636
• 摩尔折射率: 91.2756 cm^3
• 极化性: 35.247948 Å^3
• 极化表面积: 72.14 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: 2.77
• LOG S: -6.14
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 4