(2R,6R)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 401421
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1oc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(o1)c1cc[nH]n1)cccc3
• InChI: InChI=1S/C20H19N3O4/c24-19(25)20-11-23(9-13-5-6-18(27-13)16-7-8-21-22-16)10-15(20)14-3-1-2-4-17(14)26-12-20/h1-8,15H,9-12H2,(H,21,22)(H,24,25)/t15-,20-/m1/s1
• InChIKey: INKWFBGRLOOFGH-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[5-(1H-pyrazol-3-yl)furan-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)-4-{[5-(1H-pyrazol-3-yl)furan-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*)-2-{[5-(1H-pyrazol-3-yl)-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: 3.464814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5817698
• LogD (pH = 7.4): -0.5814228
• Log P: -0.5795906
• 摩尔折射率: 97.9918 cm^3
• 极化性: 38.70423 Å^3
• 极化表面积: 91.59 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: 2
• Log P: 2.67
• LOG S: -6.21
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 4