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

• ChemBase编号: 409337
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(OCC=C)cccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O2/c1-3-12-30-24-11-7-6-10-20(24)16-27-21-15-23(25(29)26-2)28(17-21)22-13-18-8-4-5-9-19(18)14-22/h3-11,21-23,27H,1,12-17H2,2H3,(H,26,29)/t21-,23-/m0/s1
• InChIKey: KUJXGODSDBTFSB-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07706468
• LogD (pH = 7.4): 1.948475
• Log P: 3.2914824
• 摩尔折射率: 120.4138 cm^3
• 极化性: 46.96136 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.03
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8