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

• ChemBase编号: 676976
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)([C@H]1NC[C@@H](C1)N)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)[C@H]1NC[C@@H](C1)N)CC
• InChI: InChI=1S/C17H25N3O2/c1-3-9-22-16-8-6-5-7-13(16)12-20(4-2)17(21)15-10-14(18)11-19-15/h3,5-8,14-15,19H,1,4,9-12,18H2,2H3/t14-,15+/m1/s1
• InChIKey: PTKBRCGKFZRZIJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4901443
• LogD (pH = 7.4): -1.3575785
• Log P: 0.9435483
• 摩尔折射率: 87.6424 cm^3
• 极化性: 34.551323 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.39
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7