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

• ChemBase编号: 639430
• 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(cc(cc1)F)F)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1F)F
• InChI: InChI=1S/C22H26ClF2N3O2/c1-30-9-8-26-22(29)21-11-19(27-12-16-4-7-18(24)10-20(16)25)14-28(21)13-15-2-5-17(23)6-3-15/h2-7,10,19,21,27H,8-9,11-14H2,1H3,(H,26,29)/t19-,21-/m0/s1
• InChIKey: VETUAKACEQTRHX-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.783087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44790682
• LogD (pH = 7.4): 2.1639006
• Log P: 3.1720603
• 摩尔折射率: 113.3342 cm^3
• 极化性: 43.792328 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: -3.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8