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

• ChemBase编号: 769863
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(OCC=C)cccc1)C(C)C
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NCC)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-5-11-25-19-10-8-7-9-16(19)13-22-17-12-18(20(24)21-6-2)23(14-17)15(3)4/h5,7-10,15,17-18,22H,1,6,11-14H2,2-4H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: ZXKOHBDRLOVDEY-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4736395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8525874
• LogD (pH = 7.4): 0.976235
• Log P: 2.3088837
• 摩尔折射率: 101.9824 cm^3
• 极化性: 40.082867 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.05
• LOG S: -1.49
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7