2-(7-fluoro-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 568444
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2nc3c(c(c2)C)ccc(c3)F)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C21H26FN3O/c1-3-9-24-10-4-7-21(20(24)26)8-11-25(14-21)19-12-15(2)17-6-5-16(22)13-18(17)23-19/h5-6,12-13H,3-4,7-11,14H2,1-2H3
• InChIKey: GSUAZAFOMHRNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(7-fluoro-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(7-fluoro-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6806202
• LogD (pH = 7.4): 4.3018484
• Log P: 4.3207645
• 摩尔折射率: 101.8645 cm^3
• 极化性: 39.49298 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.15
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3