2-{[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 330279
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c12c(c(=O)cc([nH]1)CN1CCC3([C@@H](C[C@@H]3OC)O)CC1)c(ccc2C)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1cc(=O)c2c([nH]1)c(C)ccc2C)O
• InChI: InChI=1S/C21H28N2O3/c1-13-4-5-14(2)20-19(13)16(24)10-15(22-20)12-23-8-6-21(7-9-23)17(25)11-18(21)26-3/h4-5,10,17-18,25H,6-9,11-12H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: GBFPOWQHYDIWPU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl}-5,8-dimethyl-1H-quinolin-4-one
• 别名: 2-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]methyl}-5,8-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.663742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04855963
• LogD (pH = 7.4): 1.7878922
• Log P: 2.3676674
• 摩尔折射率: 105.8938 cm^3
• 极化性: 39.395683 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -3.92
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3