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

• ChemBase编号: 532530
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1onc(c1)CC)C(=O)O
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-2-12-7-13(24-19-12)8-20-9-15-14-5-3-4-6-16(14)23-11-18(15,10-20)17(21)22/h3-7,15H,2,8-11H2,1H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: FQOUNPWPTMRIMR-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3-ethyl-1,2-oxazol-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-ethyl-1,2-oxazol-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-ethylisoxazol-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: 3.220281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7801298
• LogD (pH = 7.4): -0.79118955
• Log P: -0.77920204
• 摩尔折射率: 87.8097 cm^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 极化性: 33.684795 Å^3

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.55
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4