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

• ChemBase编号: 661934
• 分子式: C18H27F2N3O
• 平均质量: 339.4232864
• 单一同位素质量: 339.21221894
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(cc(cc1)F)F)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H27F2N3O/c1-11(2)22-18(24)17-8-15(10-23(17)12(3)4)21-9-13-5-6-14(19)7-16(13)20/h5-7,11-12,15,17,21H,8-10H2,1-4H3,(H,22,24)/t15-,17+/m1/s1
• InChIKey: GJYLHQRNQNNBQR-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.52245307
• LogD (pH = 7.4): 1.375639
• Log P: 2.437284
• 摩尔折射率: 91.2081 cm^3
• 极化性: 35.290543 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.18
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4