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

• ChemBase编号: 564365
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NC(C)C
• InChI: InChI=1S/C17H26ClN3O/c1-4-19-17(22)16-9-15(20-12(2)3)11-21(16)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: KGNZVNCRAKVPQR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-(isopropylamino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-N-ethyl-4-(isopropylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.051062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9001613
• LogD (pH = 7.4): -0.17252195
• Log P: 2.3393497
• 摩尔折射率: 91.1613 cm^3
• 极化性: 35.97474 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: 2.89
• LOG S: -1.91
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4