(2R,6R)-4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 530795
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)CN(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H22N2O5/c1-21(2)9-13-7-8-17(27-13)18(23)22-10-15-14-5-3-4-6-16(14)26-12-20(15,11-22)19(24)25/h3-8,15H,9-12H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: LFWXERYLHKWCRZ-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{5-[(dimethylamino)methyl]furan-2-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-{5-[(dimethylamino)methyl]furan-2-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-{5-[(dimethylamino)methyl]-2-furoyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7705731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5924895
• LogD (pH = 7.4): -1.7677718
• Log P: -1.5946565
• 摩尔折射率: 98.412 cm^3
• 极化性: 37.506817 Å^3
• 极化表面积: 83.22 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: 1.95
• LOG S: -3.57
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4