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

• ChemBase编号: 558396
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(F)cc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O/c1-4-19-17(22)16-9-15(11-21(16)12(2)3)20-10-13-5-7-14(18)8-6-13/h5-8,12,15-16,20H,4,9-11H2,1-3H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: AQBPWAITTZUDSS-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(4-fluorobenzyl)amino]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.357046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4708912
• LogD (pH = 7.4): 0.18607952
• Log P: 1.8780069
• 摩尔折射率: 86.5729 cm^3
• 极化性: 33.76545 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: 2.5
• LOG S: -1.64
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4