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

• ChemBase编号: 610181
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(OCC=C)cccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: C=CCOc1ccccc1CN[C@H]1C[C@H](N(C1)C1Cc2c(C1)cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C30H34N4O2/c1-2-14-36-29-12-6-5-11-25(29)20-32-26-17-28(30(35)33-19-22-8-7-13-31-18-22)34(21-26)27-15-23-9-3-4-10-24(23)16-27/h2-13,18,26-28,32H,1,14-17,19-21H2,(H,33,35)/t26-,28-/m0/s1
• InChIKey: UCFCMQSAFSSAAL-XCZPVHLTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6043535
• LogD (pH = 7.4): 2.4696667
• Log P: 3.7982833
• 摩尔折射率: 142.8695 cm^3
• 极化性: 55.659794 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.26
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10