(2S,4S)-4-amino-N,1-dimethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 478824
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cc(OCC=C)ccc1)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C17H25N3O2/c1-4-8-22-15-7-5-6-13(9-15)11-20(3)17(21)16-10-14(18)12-19(16)2/h4-7,9,14,16H,1,8,10-12,18H2,2-3H3/t14-,16-/m0/s1
• InChIKey: QLVSCNHDDPQMSC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,1-dimethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,1-dimethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-[3-(allyloxy)benzyl]-4-amino-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2850165
• LogD (pH = 7.4): -0.9800803
• Log P: 0.9697883
• 摩尔折射率: 88.1885 cm^3
• 极化性: 34.551113 Å^3
• 极化表面积: 58.8 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: 1
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6