2-ethyl-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 395434
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(nc2c(c(c1)C)ccc(c2)F)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2cc(C)c3c(n2)cc(cc3)F)CCC1=O
• InChI: InChI=1S/C21H26FN3O/c1-3-24-13-21(9-7-20(24)26)8-4-10-25(14-21)19-11-15(2)17-6-5-16(22)12-18(17)23-19/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3
• InChIKey: FNRSLUWXLYAYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(7-fluoro-4-methyl-2-quinolinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2431319
• LogD (pH = 7.4): 3.8676631
• Log P: 3.8867838
• 摩尔折射率: 101.7357 cm^3
• 极化性: 39.492992 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2