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

• ChemBase编号: 634917
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cnn(c1C)C)cccc3
• InChI: InChI=1S/C18H21N3O3/c1-12-13(7-19-20(12)2)8-21-9-15-14-5-3-4-6-16(14)24-11-18(15,10-21)17(22)23/h3-7,15H,8-11H2,1-2H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: PTIIRGPPWJKULW-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.76
• LOG S: -5.16
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.2703298
• LogD (pH = 7.4): -1.2731795
• Log P: -1.2694973
• 摩尔折射率: 101.3249 cm^3
• 极化性: 34.41103 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.082931
• 质子受体: 5
• 质子供体: 1