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

• ChemBase编号: 389002
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(Cc2c(cc(cc2)OCC=C)OCC=C)[C@H](C(=O)N)CCC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H24N2O3/c1-3-10-22-15-8-7-14(17(12-15)23-11-4-2)13-20-9-5-6-16(20)18(19)21/h3-4,7-8,12,16H,1-2,5-6,9-11,13H2,(H2,19,21)/t16-/m0/s1
• InChIKey: QUOKUNIKOWLCIY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0387594
• LogD (pH = 7.4): 2.2547143
• Log P: 2.350594
• 摩尔折射率: 91.0456 cm^3
• 极化性: 35.29714 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.07
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9