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

• ChemBase编号: 673955
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc3c(c(c2)C)ccc(c3)F)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H24FN3O2/c1-14-11-18(22-17-12-15(21)3-4-16(14)17)24-8-6-20(13-24)5-2-7-23(9-10-25)19(20)26/h3-4,11-12,25H,2,5-10,13H2,1H3
• InChIKey: NQKVHWBWYFSZRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1111882
• LogD (pH = 7.4): 2.732416
• Log P: 2.7513323
• 摩尔折射率: 98.8842 cm^3
• 极化性: 38.276993 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.72
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3