(2R,6R)-11-methoxy-4-(3,3,3-trifluoropropyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 761372
• 分子式: C16H18F3NO4
• 平均质量: 345.3136296
• 单一同位素质量: 345.11879272
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCC(F)(F)F)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H18F3NO4/c1-23-10-2-3-11-12-7-20(5-4-16(17,18)19)8-15(12,14(21)22)9-24-13(11)6-10/h2-3,6,12H,4-5,7-9H2,1H3,(H,21,22)/t12-,15-/m1/s1
• InChIKey: LNZJNMQJIDLKKT-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.238341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96028775
• LogD (pH = 7.4): -0.982104
• Log P: -0.9596612
• 摩尔折射率: 79.0243 cm^3
• 极化性: 30.103365 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.21
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5