2-(2,8-dimethylquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 668853
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(=O)N2CC3(CC2)CNCCC3)c(nc2c(c1)cccc2C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C20H25N3O/c1-14-5-3-6-16-11-17(15(2)22-18(14)16)19(24)23-10-8-20(13-23)7-4-9-21-12-20/h3,5-6,11,21H,4,7-10,12-13H2,1-2H3
• InChIKey: SDLFZGDJLKWGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,8-dimethylquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2,8-dimethylquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 3-(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99770063
• LogD (pH = 7.4): -0.37129602
• Log P: 2.2384188
• 摩尔折射率: 95.9707 cm^3
• 极化性: 38.136086 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.44
• LOG S: -3.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1