N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[1-(dimethylamino)-2-methylpropan-2-yl]oxan-4-yl]acetamide

• ChemBase编号: 827931
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: O1[C@H](C(CN(C)C)(C)C)C[C@@H](C[C@@H]1c1cc(cc(c1)F)F)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)C(CN(C)C)(C)C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H28F2N2O2/c1-12(24)22-16-9-17(13-6-14(20)8-15(21)7-13)25-18(10-16)19(2,3)11-23(4)5/h6-8,16-18H,9-11H2,1-5H3,(H,22,24)/t16-,17-,18+/m1/s1
• InChIKey: SNCLBVPRYYLVHW-KURKYZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[1-(dimethylamino)-2-methylpropan-2-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[1-(dimethylamino)-2-methylpropan-2-yl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-(3,5-difluorophenyl)-6-[2-(dimethylamino)-1,1-dimethylethyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.54902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0516316
• LogD (pH = 7.4): 0.23114236
• Log P: 2.3342643
• 摩尔折射率: 93.8677 cm^3
• 极化性: 36.315987 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5