7-[(2-methoxyquinolin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 372180
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(nc3c(c1)cccc3)OC)CC2)C
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H21N3O3/c1-20-11-18(24-17(20)22)7-8-21(12-18)10-14-9-13-5-3-4-6-15(13)19-16(14)23-2/h3-6,9H,7-8,10-12H2,1-2H3
• InChIKey: QUZZYRGOQLCFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methoxyquinolin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(2-methoxyquinolin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2-methoxy-3-quinolinyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22306076
• LogD (pH = 7.4): 1.5124183
• Log P: 2.0743592
• 摩尔折射率: 89.6998 cm^3
• 极化性: 36.157513 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.13
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3