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

• ChemBase编号: 557628
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)Cn1nccc1C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)Cn1nccc1C)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-12-5-6-20-22(12)9-17(23)21-8-15-14-4-3-13(26-2)7-16(14)27-11-19(15,10-21)18(24)25/h3-7,15H,8-11H2,1-2H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: LRASISXEYMTISQ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-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)-11-methoxy-4-[2-(5-methylpyrazol-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-[(5-methyl-1H-pyrazol-1-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7582266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.289599
• LogD (pH = 7.4): -2.8124
• Log P: 0.3080432
• 摩尔折射率: 106.9456 cm^3
• 极化性: 36.76738 Å^3
• 极化表面积: 93.89 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: 1.86
• LOG S: -3.5
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4