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

• ChemBase编号: 720051
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc3c(c(c1)C)ccc(c3)F)CCC2)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H26FN3O/c1-15-11-20(24-19-12-16(23)3-6-18(15)19)25-10-2-8-22(13-25)9-7-21(27)26(14-22)17-4-5-17/h3,6,11-12,17H,2,4-5,7-10,13-14H2,1H3
• InChIKey: QWUBQKHLHVIYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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): 3.3518884
• LogD (pH = 7.4): 3.9764197
• Log P: 3.9955406
• 摩尔折射率: 104.1983 cm^3
• 极化性: 40.60577 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: 2.43
• LOG S: -3.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2