(2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 584383
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(ccc(c1)F)F)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1cc(F)ccc1F
• InChI: InChI=1S/C16H23F2N3O/c1-10(2)21-9-13(7-15(21)16(22)19-3)20-8-11-6-12(17)4-5-14(11)18/h4-6,10,13,15,20H,7-9H2,1-3H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: CDOPPAMHURQJOT-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-difluorobenzyl)amino]-1-isopropyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.284006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2290225
• LogD (pH = 7.4): 0.6642029
• Log P: 1.663901
• 摩尔折射率: 82.0407 cm^3
• 极化性: 31.625128 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -1.31
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4