7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 327712
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc3c(c(c1)C)ccc(c3)SC)CC2
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C18H19N3O2S/c1-11-7-15(19-14-8-12(24-2)3-4-13(11)14)21-6-5-18(10-21)9-16(22)20-17(18)23/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,22,23)
• InChIKey: VXDBGDLCMIJKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[4-methyl-7-(methylthio)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0900373
• LogD (pH = 7.4): 2.8173869
• Log P: 2.8448424
• 摩尔折射率: 95.6602 cm^3
• 极化性: 37.43444 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.95
• LOG S: -4.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2