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

• ChemBase编号: 472749
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1c([nH]nc1C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H23N3O4/c1-12-14(13(2)22-21-12)7-8-18(24)23-9-16-15-5-3-4-6-17(15)27-11-20(16,10-23)19(25)26/h3-6,16H,7-11H2,1-2H3,(H,21,22)(H,25,26)/t16-,20-/m1/s1
• InChIKey: HSXYUPOZEOEERI-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-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-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8547719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5824573
• LogD (pH = 7.4): -2.0675778
• Log P: 0.65600353
• 摩尔折射率: 99.6819 cm^3
• 极化性: 37.808037 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4