4-[(2S,4S,6R)-4-acetamido-6-(4-fluoro-3-methoxyphenyl)oxan-2-yl]benzoic acid

• ChemBase编号: 397537
• 分子式: C21H22FNO5
• 平均质量: 387.4014832
• 单一同位素质量: 387.14820103
• SMILES: O1[C@@H](c2cc(c(cc2)F)OC)C[C@H](C[C@H]1c1ccc(C(=O)O)cc1)NC(=O)C
• Canonical SMILES: COc1cc(ccc1F)[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22FNO5/c1-12(24)23-16-10-18(13-3-5-14(6-4-13)21(25)26)28-19(11-16)15-7-8-17(22)20(9-15)27-2/h3-9,16,18-19H,10-11H2,1-2H3,(H,23,24)(H,25,26)/t16-,18-,19+/m0/s1
• InChIKey: QTSGWOZROJXEAE-YTQUADARSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4S,6R)-4-acetamido-6-(4-fluoro-3-methoxyphenyl)oxan-2-yl]benzoic acid
• IUPAC传统名: 4-[(2S,4S,6R)-4-acetamido-6-(4-fluoro-3-methoxyphenyl)oxan-2-yl]benzoic acid
• 别名: 4-[(2S*,4S*,6R*)-4-(acetylamino)-6-(4-fluoro-3-methoxyphenyl)tetrahydro-2H-pyran-2-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.062464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9160546
• LogD (pH = 7.4): -0.7564873
• Log P: 2.3656678
• 摩尔折射率: 100.3395 cm^3
• 极化性: 38.543594 Å^3
• 极化表面积: 84.86 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: 2
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5