methyl 3-[(2S,4S,6R)-6-(3,5-difluorophenyl)-4-acetamidooxan-2-yl]benzoate

• ChemBase编号: 824859
• 分子式: C21H21F2NO4
• 平均质量: 389.3925464
• 单一同位素质量: 389.1438646
• SMILES: O1[C@@H](c2cc(cc(c2)F)F)C[C@H](C[C@H]1c1cc(C(=O)OC)ccc1)NC(=O)C
• Canonical SMILES: COC(=O)c1cccc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H21F2NO4/c1-12(25)24-18-10-19(13-4-3-5-14(6-13)21(26)27-2)28-20(11-18)15-7-16(22)9-17(23)8-15/h3-9,18-20H,10-11H2,1-2H3,(H,24,25)/t18-,19-,20+/m0/s1
• InChIKey: SMZHJCABGADWFH-SLFFLAALSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2S,4S,6R)-6-(3,5-difluorophenyl)-4-acetamidooxan-2-yl]benzoate
• IUPAC传统名: methyl 3-[(2S,4S,6R)-6-(3,5-difluorophenyl)-4-acetamidooxan-2-yl]benzoate
• 别名: methyl 3-[(2S*,4S*,6R*)-4-(acetylamino)-6-(3,5-difluorophenyl)tetrahydro-2H-pyran-2-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.062396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.011935
• LogD (pH = 7.4): 3.011935
• Log P: 3.011935
• 摩尔折射率: 98.8618 cm^3
• 极化性: 37.80815 Å^3
• 极化表面积: 64.63 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: 1.93
• LOG S: -3.68
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5