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

• ChemBase编号: 503782
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(OCC=C)cccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccccc1OCC=C
• InChI: InChI=1S/C27H35N3O3/c1-3-13-33-26-11-7-6-10-22(26)18-29-23-17-25(27(31)28-12-14-32-2)30(19-23)24-15-20-8-4-5-9-21(20)16-24/h3-11,23-25,29H,1,12-19H2,2H3,(H,28,31)/t23-,25+/m1/s1
• InChIKey: YNIVLRCKSSCDKE-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.316351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.102852724
• LogD (pH = 7.4): 1.9154875
• Log P: 3.244507
• 摩尔折射率: 131.4573 cm^3
• 极化性: 51.325867 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.87
• LOG S: -3.75
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10