(2S,4S)-4-amino-1-{[3-(difluoromethoxy)phenyl]methyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 741373
• 分子式: C17H25F2N3O2
• 平均质量: 341.3961064
• 单一同位素质量: 341.1914835
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)OC(F)F)N)CC
• InChI: InChI=1S/C17H25F2N3O2/c1-3-21(4-2)16(23)15-9-13(20)11-22(15)10-12-6-5-7-14(8-12)24-17(18)19/h5-8,13,15,17H,3-4,9-11,20H2,1-2H3/t13-,15-/m0/s1
• InChIKey: ZWBHSMPXKPEYJL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[3-(difluoromethoxy)phenyl]methyl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[3-(difluoromethoxy)phenyl]methyl}-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[3-(difluoromethoxy)benzyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2785193
• LogD (pH = 7.4): -0.06495294
• Log P: 1.8789127
• 摩尔折射率: 88.5319 cm^3
• 极化性: 34.235664 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.73
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6