(2R,6R)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 722938
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1n[nH]c(c1)C(C)(C)C)cccc3
• InChI: InChI=1S/C20H25N3O3/c1-19(2,3)17-8-13(21-22-17)9-23-10-15-14-6-4-5-7-16(14)26-12-20(15,11-23)18(24)25/h4-8,15H,9-12H2,1-3H3,(H,21,22)(H,24,25)/t15-,20-/m1/s1
• InChIKey: SYSKVHKHDFHUJT-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(5-tert-butyl-1H-pyrazol-3-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-[(5-tert-butyl-1H-pyrazol-3-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-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7899563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.043759357
• LogD (pH = 7.4): -0.09661583
• Log P: -0.04476614
• 摩尔折射率: 98.9804 cm^3
• 极化性: 38.165234 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 3.14
• LOG S: -6.54
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4