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

• ChemBase编号: 365495
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CCCC(F)(F)F)cccc3
• InChI: InChI=1S/C16H18F3NO3/c17-16(18,19)6-3-7-20-8-12-11-4-1-2-5-13(11)23-10-15(12,9-20)14(21)22/h1-2,4-5,12H,3,6-10H2,(H,21,22)/t12-,15-/m1/s1
• InChIKey: XHASGLVLKUDYSY-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4106033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10836669
• LogD (pH = 7.4): -0.1123925
• Log P: -0.10656289
• 摩尔折射率: 77.3161 cm^3
• 极化性: 29.348965 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5