(2S,4R)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 751142
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1c(F)cccc1F)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1c(F)cccc1F)CC
• InChI: InChI=1S/C23H29F2N3O/c1-3-27(4-2)23(29)22-13-18(16-28(22)15-17-9-6-5-7-10-17)26-14-19-20(24)11-8-12-21(19)25/h5-12,18,22,26H,3-4,13-16H2,1-2H3/t18-,22+/m1/s1
• InChIKey: HCBOEDNCMYVAOX-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-4-[(2,6-difluorobenzyl)amino]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0231204
• LogD (pH = 7.4): 2.8696342
• Log P: 3.552283
• 摩尔折射率: 111.8798 cm^3
• 极化性: 43.012745 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -2.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6