8-(2,8-dimethylquinoline-3-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 795111
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C21H25N3O3/c1-4-23-13-21(27-20(23)26)8-10-24(11-9-21)19(25)17-12-16-7-5-6-14(2)18(16)22-15(17)3/h5-7,12H,4,8-11,13H2,1-3H3
• InChIKey: KZWALJOSSOYROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,8-dimethylquinoline-3-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,8-dimethylquinoline-3-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,8-dimethylquinolin-3-yl)carbonyl]-3-ethyl-1-oxa-3,8-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): 2.0439694
• LogD (pH = 7.4): 2.0555778
• Log P: 2.0557277
• 摩尔折射率: 102.4989 cm^3
• 极化性: 40.320396 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2