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

• ChemBase编号: 529895
• 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)NCc1cc(c(cc1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26ClF2N3O2/c1-30-8-7-26-22(29)21-11-18(27-12-15-5-6-19(24)20(25)10-15)14-28(21)13-16-3-2-4-17(23)9-16/h2-6,9-10,18,21,27H,7-8,11-14H2,1H3,(H,26,29)/t18-,21+/m1/s1
• InChIKey: YHMHMHZXKLLDRN-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17449963
• LogD (pH = 7.4): 1.728124
• Log P: 3.1720603
• 摩尔折射率: 113.3342 cm^3
• 极化性: 43.790936 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: 3.96
• LOG S: -3.62
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8