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

• ChemBase编号: 828336
• 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)NCC)C[C@@H](C1)NCc1c(cc(cc1)F)F)CC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NCc1ccc(cc1F)F
• InChI: InChI=1S/C18H27F2N3O/c1-4-21-18(24)17-8-15(11-23(17)10-12(2)3)22-9-13-5-6-14(19)7-16(13)20/h5-7,12,15,17,22H,4,8-11H2,1-3H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: TXAPOCOTVJIWOA-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6453671
• LogD (pH = 7.4): 1.3704387
• Log P: 2.4916291
• 摩尔折射率: 91.3661 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -2.51
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5