6-fluoro-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 568140
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c12C(C(=O)NCCC34N(CCC3)CCC4)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCC12CCCN2CCC1)F
• InChI: InChI=1S/C19H24FN3O2/c20-13-3-4-16-14(11-13)15(12-17(24)22-16)18(25)21-8-7-19-5-1-9-23(19)10-2-6-19/h3-4,11,15H,1-2,5-10,12H2,(H,21,25)(H,22,24)
• InChIKey: ZQYJEAAFSOJYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3086584
• LogD (pH = 7.4): -1.6496437
• Log P: 1.1725338
• 摩尔折射率: 94.8874 cm^3
• 极化性: 35.694942 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4