3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 323483
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C19H24N2O2/c1-11-5-12(2)18-13(6-11)7-14(19(23)20-18)10-21-15-3-4-16(21)9-17(22)8-15/h5-7,15-17,22H,3-4,8-10H2,1-2H3,(H,20,23)/t15-,16+,17+
• InChIKey: ZGZRRFPTVLRFBH-FVQHAEBGSA-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}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.994941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87771314
• LogD (pH = 7.4): 0.74349964
• Log P: 2.2909021
• 摩尔折射率: 93.8259 cm^3
• 极化性: 35.10015 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: 2.23
• LOG S: -3.38
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2