6-methoxy-3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 510093
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H25N3O2/c1-21-9-13-3-4-16(12-21)22(10-13)11-15-7-14-8-17(24-2)5-6-18(14)20-19(15)23/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,23)/t13-,16+/m0/s1
• InChIKey: JRFDUVDXMIICGR-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.072578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.07073
• LogD (pH = 7.4): -0.52792865
• Log P: 1.6802027
• 摩尔折射率: 97.4725 cm^3
• 极化性: 36.837727 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.06
• LOG S: -3.35
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3