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

• ChemBase编号: 555337
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C1(=O)N(CC2(O1)CN(c1nc3c(c(c1)C)ccc(c3)SC)CCC2)C
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-9-17(20-16-10-14(25-3)5-6-15(13)16)22-8-4-7-19(12-22)11-21(2)18(23)24-19/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: WZTDKNNNRNVPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[4-methyl-7-(methylthio)-2-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): 3.4247642
• LogD (pH = 7.4): 4.0391784
• Log P: 4.0576787
• 摩尔折射率: 101.5672 cm^3
• 极化性: 39.89661 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2