7-[(6-ethoxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 385004
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc3c(cc(cc3)OCC)cc1)CC2)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23N3O3/c1-3-24-16-6-7-17-14(10-16)4-5-15(20-17)11-22-9-8-19(13-22)12-21(2)18(23)25-19/h4-7,10H,3,8-9,11-13H2,1-2H3
• InChIKey: WGTBEOUJKZWLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-ethoxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(6-ethoxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(6-ethoxy-2-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): -0.0351112
• LogD (pH = 7.4): 1.585772
• Log P: 1.9181814
• 摩尔折射率: 93.6127 cm^3
• 极化性: 37.99693 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.37
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4