5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 469506
• 分子式: C29H34N2O2S
• 平均质量: 474.65746
• 单一同位素质量: 474.23409934
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)C(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC)c1ccccc1
• InChI: InChI=1S/C29H34N2O2S/c1-3-8-24-11-7-12-26(23-9-5-4-6-10-23)31(24)28(33)18-20-29(19-17-27(32)30-29)21-22-13-15-25(34-2)16-14-22/h3-7,9-10,12-16,24,26H,1,8,11,17-21H2,2H3,(H,30,32)/t24-,26+,29?/m1/s1
• InChIKey: IHUYHQDKGHRTIX-GCLVRZPLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-{3-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-5-[4-(methylthio)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.415501
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1976132
• LogD (pH = 7.4): 5.1976147
• Log P: 5.197615
• 摩尔折射率: 142.0741 cm^3
• 极化性: 54.76713 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.55
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8