(2R,6R)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 331094
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(no1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1onc(n1)C(C)C)cccc3
• InChI: InChI=1S/C18H21N3O4/c1-11(2)16-19-15(25-20-16)8-21-7-13-12-5-3-4-6-14(12)24-10-18(13,9-21)17(22)23/h3-6,11,13H,7-10H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: YJHBYBYKPJFIOU-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-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-[(3-isopropyl-1,2,4-oxadiazol-5-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-[(3-isopropyl-1,2,4-oxadiazol-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: 3.0697231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34323487
• LogD (pH = 7.4): -0.44946718
• Log P: -0.34490478
• 摩尔折射率: 91.0407 cm^3
• 极化性: 34.676533 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.65
• LOG S: -6.04
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4