(2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 395623
• 分子式: C18H27F2N3O2
• 平均质量: 355.4226864
• 单一同位素质量: 355.20713356
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(F)cccc1F)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1c(F)cccc1F
• InChI: InChI=1S/C18H27F2N3O2/c1-12(2)23-11-13(9-17(23)18(24)21-7-8-25-3)22-10-14-15(19)5-4-6-16(14)20/h4-6,12-13,17,22H,7-11H2,1-3H3,(H,21,24)/t13-,17+/m1/s1
• InChIKey: OILPGXDSUYFIHW-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-1-isopropyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,6-difluorobenzyl)amino]-1-isopropyl-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.159143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8930233
• LogD (pH = 7.4): 0.9417686
• Log P: 1.6169255
• 摩尔折射率: 93.0842 cm^3
• 极化性: 36.016026 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -1.77
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6