(2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 401649
• 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)NCc1c(ccc(c1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cc(F)ccc1F)C
• InChI: InChI=1S/C22H26ClF2N3O/c1-14(2)27-22(29)21-10-19(26-11-16-9-18(24)6-7-20(16)25)13-28(21)12-15-4-3-5-17(23)8-15/h3-9,14,19,21,26H,10-13H2,1-2H3,(H,27,29)/t19-,21+/m1/s1
• InChIKey: XLIYSNUWNKLAHT-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-[(2,5-difluorobenzyl)amino]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.62404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3111488
• LogD (pH = 7.4): 3.0450032
• Log P: 3.9924188
• 摩尔折射率: 111.4581 cm^3
• 极化性: 43.06869 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: 4.57
• LOG S: -4.02
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6