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

• ChemBase编号: 485329
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CCOCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H23NO5/c1-22-13-2-3-14-15-9-19(12-4-6-23-7-5-12)10-18(15,17(20)21)11-24-16(14)8-13/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,20,21)/t15-,18-/m1/s1
• InChIKey: AZWZVGIIHYKBDU-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(oxan-4-yl)-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)-11-methoxy-4-(oxan-4-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-(tetrahydro-2H-pyran-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0367708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8190252
• LogD (pH = 7.4): -1.8179388
• Log P: -1.8178791
• 摩尔折射率: 87.5979 cm^3
• 极化性: 34.359673 Å^3
• 极化表面积: 68.23 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: 3.5
• LOG S: -6.69
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3