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

• ChemBase编号: 696804
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1([C@H](C(=O)NCc2c(OCc3ccccc3)cccc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccc1OCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-23-13-17(21)11-18(23)20(24)22-12-16-9-5-6-10-19(16)25-14-15-7-3-2-4-8-15/h2-10,17-18H,11-14,21H2,1H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: CSLYFYZOPNZAIF-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.32117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4154141
• LogD (pH = 7.4): -0.20508029
• Log P: 1.7393355
• 摩尔折射率: 98.7417 cm^3
• 极化性: 38.865444 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6