(2S)-2-amino-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 379269
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c12c(noc2CCN(C(=O)[C@H](C(C)(C)C)N)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C([C@H](C(C)(C)C)N)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-18(2,3)16(23)17(26)25-9-8-14-13(10-25)15(24-27-14)11-4-6-12(7-5-11)19(20,21)22/h4-7,16H,8-10,23H2,1-3H3/t16-/m1/s1
• InChIKey: ISCZLRJEHCHJHX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: (2S)-2-amino-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: ((1S)-2,2-dimethyl-1-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}propyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5044016
• LogD (pH = 7.4): 2.1730597
• Log P: 3.058325
• 摩尔折射率: 95.5966 cm^3
• 极化性: 36.84601 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.49
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3