(2R,6R)-4-(1H-imidazol-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 331098
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1ncc[nH]1)cccc3
• InChI: InChI=1S/C16H17N3O3/c20-15(21)16-9-19(8-14-17-5-6-18-14)7-12(16)11-3-1-2-4-13(11)22-10-16/h1-6,12H,7-10H2,(H,17,18)(H,20,21)/t12-,16-/m1/s1
• InChIKey: UXVSSAIQRZYKNB-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9557672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7672783
• LogD (pH = 7.4): -1.8563262
• Log P: -1.763187
• 摩尔折射率: 79.5536 cm^3
• 极化性: 30.902332 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.84
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3