5-{3-[(2S,6S)-4-methyl-2,6-bis(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: 641214
• 分子式: C27H36N2O2S
• 平均质量: 452.65194
• 单一同位素质量: 452.2497494
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)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)CC=C)C
• InChI: InChI=1S/C27H36N2O2S/c1-5-7-22-17-20(3)18-23(8-6-2)29(22)26(31)14-16-27(15-13-25(30)28-27)19-21-9-11-24(32-4)12-10-21/h5-6,9-12,17,22-23H,1-2,7-8,13-16,18-19H2,3-4H3,(H,28,30)/t22-,23-,27?/m0/s1
• InChIKey: JOTLPTSDXREQKQ-ZDNIZFJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7364106
• LogD (pH = 7.4): 4.736414
• Log P: 4.736414
• 摩尔折射率: 135.6612 cm^3
• 极化性: 52.293945 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.82
• LOG S: -4.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9