(2S,4S)-4-amino-1-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 722716
• 分子式: C16H17F6N3O2
• 平均质量: 397.3154992
• 单一同位素质量: 397.12249612
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C16H17F6N3O2/c1-24-14(27)12-6-11(23)7-25(12)13(26)4-8-2-9(15(17,18)19)5-10(3-8)16(20,21)22/h2-3,5,11-12H,4,6-7,23H2,1H3,(H,24,27)/t11-,12-/m0/s1
• InChIKey: FSCFRXKABKCYCV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[3,5-bis(trifluoromethyl)phenyl]acetyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.514094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6747124
• LogD (pH = 7.4): -0.4728948
• Log P: 1.2649916
• 摩尔折射率: 83.9938 cm^3
• 极化性: 30.906956 Å^3
• 极化表面积: 75.43 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: 1.1
• LOG S: -3.04
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3