(2S,4R)-4-amino-N-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 499153
• 分子式: C16H19F4N3O3
• 平均质量: 377.3339728
• 单一同位素质量: 377.13625436
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1OC(C(F)F)(F)F)N
• InChI: InChI=1S/C16H19F4N3O3/c1-2-22-13(24)11-7-9(21)8-23(11)14(25)10-5-3-4-6-12(10)26-16(19,20)15(17)18/h3-6,9,11,15H,2,7-8,21H2,1H3,(H,22,24)/t9-,11+/m1/s1
• InChIKey: BVOQHWATPCPQAC-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.26395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8968991
• LogD (pH = 7.4): -0.69483155
• Log P: 1.0427405
• 摩尔折射率: 84.3323 cm^3
• 极化性: 31.690845 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.53
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5