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

• ChemBase编号: 820526
• 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(cc2)C)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C19H24N2O2/c1-12-3-6-17-15(7-12)8-16(19(22)20-17)11-21-9-13-4-5-14(10-21)18(13)23-2/h3,6-8,13-14,18H,4-5,9-11H2,1-2H3,(H,20,22)/t13-,14+,18+
• InChIKey: IGLFCEOBTGXFJK-UOIKSKOESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32136932
• LogD (pH = 7.4): 1.4507465
• Log P: 2.3901968
• 摩尔折射率: 93.6851 cm^3
• 极化性: 35.250557 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.8
• LOG S: -3.87
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3