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

• ChemBase编号: 526331
• 分子式: C17H19F4NO4
• 平均质量: 377.3306728
• 单一同位素质量: 377.12502097
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCC(C(F)F)(F)F)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)CCC(C(F)F)(F)F)C(=O)O
• InChI: InChI=1S/C17H19F4NO4/c1-25-10-2-3-11-12-7-22(5-4-17(20,21)14(18)19)8-16(12,15(23)24)9-26-13(11)6-10/h2-3,6,12,14H,4-5,7-9H2,1H3,(H,23,24)/t12-,16-/m1/s1
• InChIKey: DEFGJISLFPGCGS-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2989452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34060457
• LogD (pH = 7.4): -0.35524487
• Log P: -0.33953497
• 摩尔折射率: 82.8026 cm^3
• 极化性: 31.773384 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 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: -6.44
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6