(2R,6R)-4-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 498738
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@@]2([C@@H](c3c(OC2)cccc3)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cc(=O)n2c([nH]1)ncn2)cccc3
• InChI: InChI=1S/C18H17N5O4/c24-15-5-11(21-17-19-10-20-23(15)17)6-22-7-13-12-3-1-2-4-14(12)27-9-18(13,8-22)16(25)26/h1-5,10,13H,6-9H2,(H,25,26)(H,19,20,21)/t13-,18-/m1/s1
• InChIKey: KXZLOUOWCJEYFD-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-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: 2.593455
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9330982
• LogD (pH = 7.4): -1.9644067
• Log P: -1.9337112
• 摩尔折射率: 97.9817 cm^3
• 极化性: 35.83652 Å^3
• 极化表面积: 109.58 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: 7
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.32
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 3