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

• ChemBase编号: 447578
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H22N2O2/c1-11-2-3-12-7-13(18(22)19-17(12)6-11)10-20-14-4-5-15(20)9-16(21)8-14/h2-3,6-7,14-16,21H,4-5,8-10H2,1H3,(H,19,22)/t14-,15+,16+
• InChIKey: CHYBUMJDGSURHY-ZSHCYNCHSA-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-methyl-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-methyl-1H-quinolin-2-one
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.548598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3820829
• LogD (pH = 7.4): 0.24618785
• Log P: 1.7774808
• 摩尔折射率: 88.7847 cm^3
• 极化性: 33.33475 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.89
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2