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

• ChemBase编号: 645707
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc3c(c(c2)C)ccc(c3)F)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C21H26FN3O2/c1-15-12-19(23-18-13-16(22)4-5-17(15)18)25-9-7-21(14-25)6-3-8-24(20(21)26)10-11-27-2/h4-5,12-13H,3,6-11,14H2,1-2H3
• InChIKey: BMUFRBLZKVAKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7543147
• LogD (pH = 7.4): 3.3755424
• Log P: 3.3944588
• 摩尔折射率: 103.6354 cm^3
• 极化性: 40.188393 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.36
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4