2-hydroxy-N-[(3R,4S)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 328358
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: [C@H]1([C@H](CN(C1)CCC(F)(F)F)c1ccccc1)NC(=O)CO
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)6-7-20-8-12(11-4-2-1-3-5-11)13(9-20)19-14(22)10-21/h1-5,12-13,21H,6-10H2,(H,19,22)/t12-,13+/m1/s1
• InChIKey: BXGWQKDAZJNKGF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-[(3R*,4S*)-4-phenyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.504243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9967236
• LogD (pH = 7.4): 0.66978824
• Log P: 1.0616707
• 摩尔折射率: 76.0638 cm^3
• 极化性: 28.820707 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6