N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide

• ChemBase编号: 571551
• 分子式: C26H35FN4O2
• 平均质量: 454.5801032
• 单一同位素质量: 454.2744046
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C1CCCCC1)CCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCC1)CCCN1CCCC1=O)N(C)C
• InChI: InChI=1S/C26H35FN4O2/c1-29(2)25-21(16-20-11-12-22(27)17-23(20)28-25)18-31(26(33)19-8-4-3-5-9-19)15-7-14-30-13-6-10-24(30)32/h11-12,16-17,19H,3-10,13-15,18H2,1-2H3
• InChIKey: MGZYPVWFKWKJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6697354
• LogD (pH = 7.4): 3.7886431
• Log P: 3.7903986
• 摩尔折射率: 129.0049 cm^3
• 极化性: 49.98644 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7