(2R,6R)-4-(2,5-dimethylfuran-3-carbonyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 586670
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(oc(c3)C)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1cc(oc1C)C)C(=O)O
• InChI: InChI=1S/C20H21NO6/c1-11-7-14(12(2)27-11)18(22)21-8-15-13-5-4-6-16(25-3)17(13)26-10-20(15,9-21)19(23)24/h4-7,15H,8-10H2,1-3H3,(H,23,24)/t15-,20-/m1/s1
• InChIKey: UBMGWCSDKBJELF-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1650786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22051936
• LogD (pH = 7.4): -1.4846016
• Log P: 1.5723103
• 摩尔折射率: 96.8769 cm^3
• 极化性: 36.549526 Å^3
• 极化表面积: 89.21 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: 2.76
• LOG S: -4.26
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 3