(2R,6R)-4-[(dimethyl-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: 698802
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(nn1C)C)C(=O)O
• Canonical SMILES: Cc1nn(c(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O3/c1-11-18-15(20(2)19-11)8-21-7-13-12-5-3-4-6-14(12)24-10-17(13,9-21)16(22)23/h3-6,13H,7-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: LALNCYJZWLUMTI-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(dimethyl-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-[(dimethyl-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-[(1,3-dimethyl-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: 2.8951583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.652985
• LogD (pH = 7.4): -1.7800589
• Log P: -1.6534444
• 摩尔折射率: 99.3007 cm^3
• 极化性: 33.55464 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 1.64
• LOG S: -5.07
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3