(2R,6R)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 831085
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cnn(c1)CC)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-22-9-13(7-20-22)8-21-10-16-15-5-4-14(25-2)6-17(15)26-12-19(16,11-21)18(23)24/h4-7,9,16H,3,8,10-12H2,1-2H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: WIBQXTFFROQKJE-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-11-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-[(1-ethylpyrazol-4-yl)methyl]-11-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-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7977242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2699714
• LogD (pH = 7.4): -1.2802051
• Log P: -1.2697868
• 摩尔折射率: 107.387 cm^3
• 极化性: 37.023186 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.27
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5