(2S,4R)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 571735
• 分子式: C15H15F6N3O2
• 平均质量: 383.2889192
• 单一同位素质量: 383.10684606
• SMILES: N1(C(=O)c2c(C(F)(F)F)cc(C(F)(F)F)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C15H15F6N3O2/c1-23-12(25)11-5-8(22)6-24(11)13(26)9-3-2-7(14(16,17)18)4-10(9)15(19,20)21/h2-4,8,11H,5-6,22H2,1H3,(H,23,25)/t8-,11+/m1/s1
• InChIKey: ZFTSLAJTQODYRM-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.314835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6548033
• LogD (pH = 7.4): -0.4527027
• Log P: 1.2848263
• 摩尔折射率: 79.9424 cm^3
• 极化性: 28.946842 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2