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

• ChemBase编号: 414823
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1(nc2c(c(c1)C)ccc(c2)F)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2cc(C)c3c(n2)cc(cc3)F)CCC1=O)C
• InChI: InChI=1S/C23H31FN4O/c1-17-13-21(25-20-14-18(24)5-6-19(17)20)27-10-4-8-23(15-27)9-7-22(29)28(16-23)12-11-26(2)3/h5-6,13-14H,4,7-12,15-16H2,1-3H3
• InChIKey: QLKNAPRHCIQVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(7-fluoro-4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.050291833
• LogD (pH = 7.4): 2.4301367
• Log P: 3.5486205
• 摩尔折射率: 115.0062 cm^3
• 极化性: 44.704395 Å^3
• 极化表面积: 39.68 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: 2.22
• LOG S: -4.0
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4