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

• ChemBase编号: 444262
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1nccn1C)cccc3
• InChI: InChI=1S/C17H19N3O3/c1-19-7-6-18-15(19)9-20-8-13-12-4-2-3-5-14(12)23-11-17(13,10-20)16(21)22/h2-7,13H,8-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: DVNHWDVFGGZNAX-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9941258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6277611
• LogD (pH = 7.4): -1.686448
• Log P: -1.6240382
• 摩尔折射率: 84.4503 cm^3
• 极化性: 32.65902 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.87
• LOG S: -5.15
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3