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

• ChemBase编号: 863524
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-10-17-14(19-18-10)7-20-6-12-11-4-2-3-5-13(11)23-9-16(12,8-20)15(21)22/h2-5,12H,6-9H2,1H3,(H,21,22)(H,17,18,19)/t12-,16-/m1/s1
• InChIKey: AOUSPONQWBSRJU-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8290718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6818289
• LogD (pH = 7.4): -1.8920963
• Log P: -1.680915
• 摩尔折射率: 84.0847 cm^3
• 极化性: 31.799536 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.86
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3