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

• ChemBase编号: 325690
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)CC(C)C)N
• InChI: InChI=1S/C17H27N3O/c1-12(2)8-13-4-6-14(7-5-13)10-20-11-15(18)9-16(20)17(21)19-3/h4-7,12,15-16H,8-11,18H2,1-3H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: BANHQZOLTIPVGG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(4-isobutylbenzyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4041541
• LogD (pH = 7.4): -0.08779514
• Log P: 1.8621114
• 摩尔折射率: 86.4577 cm^3
• 极化性: 34.050293 Å^3
• 极化表面积: 58.36 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: 2.49
• LOG S: -3.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5