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

• ChemBase编号: 689522
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CCc1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-15(24)23-19-13-20(12-7-16-5-3-2-4-6-16)27-21(14-19)17-8-10-18(11-9-17)22(25)26/h2-6,8-11,19-21H,7,12-14H2,1H3,(H,23,24)(H,25,26)/t19-,20+,21+/m1/s1
• InChIKey: FFMCGTHYWOTBCZ-HKBOAZHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0624657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6642553
• LogD (pH = 7.4): -0.008287196
• Log P: 3.113867
• 摩尔折射率: 103.0159 cm^3
• 极化性: 39.910053 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6