2-(3,5-difluorophenyl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide

• ChemBase编号: 771745
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCOCC2)CC1)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C(Cc1cc(F)cc(c1)F)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C17H22F2N2O2/c18-12-7-11(8-13(19)10-12)9-17(22)21-16-2-1-15(16)20-14-3-5-23-6-4-14/h7-8,10,14-16,20H,1-6,9H2,(H,21,22)/t15-,16+/m1/s1
• InChIKey: PFYITPPWYMLMSY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]acetamide
• 别名: 2-(3,5-difluorophenyl)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.153482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7559826
• LogD (pH = 7.4): -0.77334607
• Log P: 1.4352458
• 摩尔折射率: 82.5986 cm^3
• 极化性: 31.945688 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 0.49
• LOG S: -1.98
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5