1-(4-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 642418
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3cc(sc3)C(=O)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CC(=O)c1scc(c1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H27NO2S/c1-16(24)21-13-17(15-26-21)14-23-12-11-22(25,18-7-3-2-4-8-18)19-9-5-6-10-20(19)23/h2-4,7-8,13,15,19-20,25H,5-6,9-12,14H2,1H3/t19-,20-,22+/m0/s1
• InChIKey: IRGGRQCIKHTHOA-JAXLGGSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.759313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1724435
• LogD (pH = 7.4): 2.9453301
• Log P: 3.7507367
• 摩尔折射率: 106.2779 cm^3
• 极化性: 41.42035 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4