(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 426953
• 分子式: C22H26ClF2N3O2
• 平均质量: 437.9105464
• 单一同位素质量: 437.16816121
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(F)cccc1F)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H26ClF2N3O2/c1-30-10-9-26-22(29)21-11-17(27-12-18-19(24)3-2-4-20(18)25)14-28(21)13-15-5-7-16(23)8-6-15/h2-8,17,21,27H,9-14H2,1H3,(H,26,29)/t17-,21-/m0/s1
• InChIKey: YXIOPLUHODQDEL-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-[(2,6-difluorobenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.5958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8154092
• LogD (pH = 7.4): 2.5492065
• Log P: 3.1720603
• 摩尔折射率: 113.3342 cm^3
• 极化性: 43.792183 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -3.43
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8