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

• ChemBase编号: 381637
• 分子式: C19H29F2N3O
• 平均质量: 353.4498664
• 单一同位素质量: 353.227869
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(cc(cc1)F)F)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H29F2N3O/c1-12(2)10-24-11-16(8-18(24)19(25)23-13(3)4)22-9-14-5-6-15(20)7-17(14)21/h5-7,12-13,16,18,22H,8-11H2,1-4H3,(H,23,25)/t16-,18+/m1/s1
• InChIKey: HQITUKPDZSSQIZ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.545746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24241672
• LogD (pH = 7.4): 1.7816223
• Log P: 2.908204
• 摩尔折射率: 95.7849 cm^3
• 极化性: 37.125225 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -2.93
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5