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

• ChemBase编号: 576375
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C16H23N3O2/c1-3-8-21-15-7-5-4-6-12(15)10-19-11-13(17)9-14(19)16(20)18-2/h3-7,13-14H,1,8-11,17H2,2H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: YMVPGYAWXNYRHY-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.555558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3112516
• LogD (pH = 7.4): -1.1933612
• Log P: 0.7461122
• 摩尔折射率: 83.2918 cm^3
• 极化性: 32.708233 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: 1.23
• LOG S: -2.36
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6