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

• ChemBase编号: 715704
• 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)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1c[nH]cn1)cccc3
• InChI: InChI=1S/C16H17N3O3/c20-15(21)16-8-19(6-11-5-17-10-18-11)7-13(16)12-3-1-2-4-14(12)22-9-16/h1-5,10,13H,6-9H2,(H,17,18)(H,20,21)/t13-,16-/m1/s1
• InChIKey: ACBALDJVVBZVRI-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9599693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8721106
• LogD (pH = 7.4): -1.8910233
• Log P: -1.8628379
• 摩尔折射率: 79.7044 cm^3
• 极化性: 30.90156 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: 0.97
• LOG S: -4.28
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3