(2R,6R)-4-[(3-methyl-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: 339455
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H18N2O4/c1-11-6-12(23-18-11)7-19-8-14-13-4-2-3-5-15(13)22-10-17(14,9-19)16(20)21/h2-6,14H,7-10H2,1H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: ZSDQZKOMPSNBHN-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3-methyl-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-methyl-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-methylisoxazol-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: 3.2827485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.480819
• LogD (pH = 7.4): -1.4903792
• Log P: -1.4796575
• 摩尔折射率: 83.1828 cm^3
• 极化性: 31.851866 Å^3
• 极化表面积: 75.8 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: 1.68
• LOG S: -5.0
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3