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

• ChemBase编号: 465681
• 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(cc(cc1)F)F)Cc1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1F)F)C
• InChI: InChI=1S/C22H26ClF2N3O/c1-14(2)27-22(29)21-10-18(26-11-15-7-8-17(24)9-20(15)25)13-28(21)12-16-5-3-4-6-19(16)23/h3-9,14,18,21,26H,10-13H2,1-2H3,(H,27,29)/t18-,21+/m1/s1
• InChIKey: QKEGFQFVVHLSAX-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 111.4581 cm^3
• 极化性: 43.07217 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
• Acid pKa: 13.822411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2606962
• LogD (pH = 7.4): 2.9829025
• Log P: 3.9924188

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 4.57
• LOG S: -4.66