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

• ChemBase编号: 634266
• 分子式: C22H26ClF2N3O
• 平均质量: 421.9111464
• 单一同位素质量: 421.17324659
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(c(cc1)F)F)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C22H26ClF2N3O/c1-14(2)27-22(29)21-10-18(26-11-16-5-8-19(24)20(25)9-16)13-28(21)12-15-3-6-17(23)7-4-15/h3-9,14,18,21,26H,10-13H2,1-2H3,(H,27,29)/t18-,21+/m1/s1
• InChIKey: MLNPKUWUFOLHMN-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9887353
• LogD (pH = 7.4): 2.5479524
• Log P: 3.9924188
• 摩尔折射率: 111.4581 cm^3
• 极化性: 43.065712 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.5
• LOG S: -4.12
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6