(2R,6R)-4-(2,5-dimethylfuran-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 833059
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(oc(c3)C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C19H19NO5/c1-11-7-14(12(2)25-11)17(21)20-8-15-13-5-3-4-6-16(13)24-10-19(15,9-20)18(22)23/h3-7,15H,8-10H2,1-2H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: MJYCHDPYHFSQKV-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2,5-dimethylfuran-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)-4-(2,5-dimethylfuran-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*)-2-(2,5-dimethyl-3-furoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.255719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46387902
• LogD (pH = 7.4): -1.2648015
• Log P: 1.7299815
• 摩尔折射率: 90.4137 cm^3
• 极化性: 34.000725 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.2
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 2