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

• ChemBase编号: 444536
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c1-24-19-14-6-7-15(19)11-20(10-14)18(23)12-21-16-5-3-2-4-13(16)8-9-17(21)22/h2-5,8-9,14-15,19H,6-7,10-12H2,1H3/t14-,15+,19+
• InChIKey: XXXQMRSOXCEOGZ-QWHZDKJVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265161
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0357085
• LogD (pH = 7.4): 1.0357085
• Log P: 1.0357085
• 摩尔折射率: 91.6014 cm^3
• 极化性: 35.01368 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3