8-(6-fluoro-4-methylquinolin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 607872
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(nc2c(c(c1)C)cc(cc2)F)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2cc(C)c3c(n2)ccc(c3)F)CCC1=O
• InChI: InChI=1S/C21H26FN3O2/c1-15-11-19(23-18-4-3-16(22)12-17(15)18)24-8-2-6-21(13-24)7-5-20(27)25(14-21)9-10-26/h3-4,11-12,26H,2,5-10,13-14H2,1H3
• InChIKey: UTAOCYGHFAOLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-fluoro-4-methylquinolin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-fluoro-4-methylquinolin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-fluoro-4-methyl-2-quinolinyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4240038
• LogD (pH = 7.4): 2.830983
• Log P: 2.839874
• 摩尔折射率: 103.2794 cm^3
• 极化性: 40.11628 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: 1.34
• LOG S: -3.05
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3