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

• ChemBase编号: 458568
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-22-11-4-2-10(3-5-11)12-8-20(9-13(12)19)14(21)6-7-15(16,17)18/h2-5,12-13H,6-9,19H2,1H3/t12-,13+/m1/s1
• InChIKey: STVLOGKDXGMJAA-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5492222
• LogD (pH = 7.4): -0.24533615
• Log P: 1.3590041
• 摩尔折射率: 75.7615 cm^3
• 极化性: 28.87177 Å^3
• 极化表面积: 55.56 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: 1.84
• LOG S: -3.08
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5