3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 452095
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H22N2O2S/c1-23-16-5-2-11-6-12(18(22)19-17(11)9-16)10-20-13-3-4-14(20)8-15(21)7-13/h2,5-6,9,13-15,21H,3-4,7-8,10H2,1H3,(H,19,22)/t13-,14+,15+
• InChIKey: NRENMXOYWHNYBV-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.354297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2145298
• LogD (pH = 7.4): 0.44956127
• Log P: 1.8922765
• 摩尔折射率: 96.5024 cm^3
• 极化性: 36.454105 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.16
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3