3-methyl-7-(2-methylquinolin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 834916
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(=O)N(CC2(O1)CN(c1c3c(nc(c1)C)cccc3)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-13-10-16(14-6-3-4-7-15(14)19-13)21-9-5-8-18(12-21)11-20(2)17(22)23-18/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3
• InChIKey: UZTTYBHWORXMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methylquinolin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(2-methylquinolin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(2-methyl-4-quinolinyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66115135
• LogD (pH = 7.4): 1.2267215
• Log P: 2.4529529
• 摩尔折射率: 88.0451 cm^3
• 极化性: 35.011986 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: 2.61
• LOG S: -3.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 1