3-methyl-7-(4-methylquinolin-2-yl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 431186
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C1(=O)N(CC2(O1)CN(c1nc3c(c(c1)C)cccc3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-12-9-15(18-14-6-4-3-5-13(12)14)20-8-7-17(11-20)10-19(2)16(21)22-17/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: ZLRPZUWKKJCLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4-methylquinolin-2-yl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(4-methylquinolin-2-yl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(4-methyl-2-quinolinyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9772284
• LogD (pH = 7.4): 2.8677886
• Log P: 2.912099
• 摩尔折射率: 84.1637 cm^3
• 极化性: 33.169697 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 1