(2S,4S)-4-{[(3,4-difluorophenyl)methyl]amino}-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 783824
• 分子式: C17H25F2N3O
• 平均质量: 325.3967064
• 单一同位素质量: 325.19656888
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(c(cc1)F)F)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H25F2N3O/c1-4-20-17(23)16-8-13(10-22(16)11(2)3)21-9-12-5-6-14(18)15(19)7-12/h5-7,11,13,16,21H,4,8-10H2,1-3H3,(H,20,23)/t13-,16-/m0/s1
• InChIKey: ODRZVQQTAHDCNX-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3,4-difluorophenyl)methyl]amino}-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3,4-difluorophenyl)methyl]amino}-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3,4-difluorobenzyl)amino]-N-ethyl-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.54173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2158686
• LogD (pH = 7.4): 0.5496856
• Log P: 2.0207088
• 摩尔折射率: 86.7893 cm^3
• 极化性: 33.455 Å^3
• 极化表面积: 44.37 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: 2.58
• LOG S: -1.96
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4