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

• ChemBase编号: 599372
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C24H32N2O2S/c1-4-6-20-8-5-7-18(2)26(20)23(28)14-16-24(15-13-22(27)25-24)17-19-9-11-21(29-3)12-10-19/h4-5,7,9-12,18,20H,1,6,8,13-17H2,2-3H3,(H,25,27)/t18-,20-,24?/m1/s1
• InChIKey: VKNDDPAEKFVSLX-YUBCUAJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8299477
• LogD (pH = 7.4): 3.8299496
• Log P: 3.8299499
• 摩尔折射率: 122.2101 cm^3
• 极化性: 46.99999 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.32
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7