(2R,6R)-4-{[3,5-dimethyl-1-(propan-2-yl)-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: 398302
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1C)C(C)C)C)C(=O)O
• Canonical SMILES: CC(n1nc(c(c1C)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)24-15(4)17(14(3)22-24)9-23-10-18-16-7-5-6-8-19(16)27-12-21(18,11-23)20(25)26/h5-8,13,18H,9-12H2,1-4H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: VWUWWFWQLRUSCL-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[3,5-dimethyl-1-(propan-2-yl)-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-isopropyl-3,5-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-isopropyl-3,5-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

JChem

• Acid pKa: 3.127815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36600158
• LogD (pH = 7.4): -0.36767817
• Log P: -0.3649842
• 摩尔折射率: 115.0838 cm^3
• 极化性: 39.845547 Å^3
• 极化表面积: 67.59 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: 3.1
• LOG S: -6.61
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4