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

• ChemBase编号: 758309
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(OCC=C)cccc1)C(C)C
• Canonical SMILES: C=CCOc1ccccc1CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-6-11-26-20-10-8-7-9-17(20)13-22-18-12-19(21(25)23-15(2)3)24(14-18)16(4)5/h6-10,15-16,18-19,22H,1,11-14H2,2-5H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: PUCDVOFAUUANGL-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.407866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43989888
• LogD (pH = 7.4): 1.392086
• Log P: 2.7254586
• 摩尔折射率: 106.4012 cm^3
• 极化性: 41.927208 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: 3.36
• LOG S: -2.21
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7