(2R,6R)-4-[3-(5-methyl-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: 559131
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1nccc1C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCn1nccc1C
• InChI: InChI=1S/C19H21N3O4/c1-13-6-8-20-22(13)9-7-17(23)21-10-15-14-4-2-3-5-16(14)26-12-19(15,11-21)18(24)25/h2-6,8,15H,7,9-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: OIQNZDOWRKVZFI-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(5-methyl-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)-4-[3-(5-methylpyrazol-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*)-2-[3-(5-methyl-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: 3.7352948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.925272
• LogD (pH = 7.4): -2.4305801
• Log P: 0.68008983
• 摩尔折射率: 105.1818 cm^3
• 极化性: 36.053772 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4