6-ethoxy-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 780596
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1[C@H]2CCN(C[C@@H]1CC2)C
• InChI: InChI=1S/C20H27N3O2/c1-3-25-18-6-7-19-14(11-18)10-15(20(24)21-19)12-23-16-4-5-17(23)13-22(2)9-8-16/h6-7,10-11,16-17H,3-5,8-9,12-13H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: SLCFOWZKEHKKCA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.770627
• LogD (pH = 7.4): -0.42604393
• Log P: 2.0522158
• 摩尔折射率: 102.1465 cm^3
• 极化性: 38.680565 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.9
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4