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

• ChemBase编号: 482871
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(cc(cc1)F)F)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O2/c1-29-10-9-25-22(28)21-12-19(15-27(21)14-16-5-3-2-4-6-16)26-13-17-7-8-18(23)11-20(17)24/h2-8,11,19,21,26H,9-10,12-15H2,1H3,(H,25,28)/t19-,21+/m1/s1
• InChIKey: ZJCORRQISSIKKT-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.429757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22072487
• LogD (pH = 7.4): 1.5475839
• Log P: 2.5680156
• 摩尔折射率: 108.5294 cm^3
• 极化性: 41.886997 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: 3.32
• LOG S: -2.85
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8