1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 758872
• 分子式: C14H17F3N2O
• 平均质量: 286.2927896
• 单一同位素质量: 286.12929783
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O/c15-14(16,17)7-6-13(20)19-8-11(12(18)9-19)10-4-2-1-3-5-10/h1-5,11-12H,6-9,18H2/t11-,12+/m1/s1
• InChIKey: HCNWMKGEJDTIDJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3R*,4S*)-4-phenyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3851537
• LogD (pH = 7.4): -0.06411041
• Log P: 1.5166755
• 摩尔折射率: 69.2983 cm^3
• 极化性: 26.31251 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.94
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4