(2R,6R)-10-methoxy-4-[3-(1H-pyrazol-1-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 592058
• 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)c(OC)ccc3)CN(C1)C(=O)CCn1nccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CCn1cccn1)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-26-15-5-2-4-13-14-10-21(16(23)6-9-22-8-3-7-20-22)11-19(14,18(24)25)12-27-17(13)15/h2-5,7-8,14H,6,9-12H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: NMKNXEZXHXFFDI-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[3-(1H-pyrazol-1-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)-10-methoxy-4-[3-(pyrazol-1-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*)-6-methoxy-2-[3-(1H-pyrazol-1-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6676857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.325849
• LogD (pH = 7.4): -2.805454
• Log P: 0.3866559
• 摩尔折射率: 106.4953 cm^3
• 极化性: 36.84457 Å^3
• 极化表面积: 93.89 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: 1.59
• LOG S: -3.27
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5