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

• ChemBase编号: 770357
• 分子式: C16H16F3NO4
• 平均质量: 343.2977496
• 单一同位素质量: 343.10314266
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC(F)(F)F)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C16H16F3NO4/c17-16(18,19)6-5-13(21)20-7-11-10-3-1-2-4-12(10)24-9-15(11,8-20)14(22)23/h1-4,11H,5-9H2,(H,22,23)/t11-,15-/m1/s1
• InChIKey: FFUTZEQWAMLAOS-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 76.9416 cm^3
• 极化性: 29.174936 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.1914706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3449418
• LogD (pH = 7.4): -1.3675383
• Log P: 1.671705

Provided by Chembridge

• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.0