1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 707338
• 分子式: C17H17F4N3O2
• 平均质量: 371.3293928
• 单一同位素质量: 371.12568968
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCn1cc(C(=O)NC[C@H]2NC[C@H](C2)F)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C17H17F4N3O2/c1-2-24-7-11(17(26)23-6-9-3-8(18)5-22-9)16(25)10-4-12(19)13(20)14(21)15(10)24/h4,7-9,22H,2-3,5-6H2,1H3,(H,23,26)/t8-,9-/m0/s1
• InChIKey: QLDMOYCLDWYVPU-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxoquinoline-3-carboxamide
• 别名: 1-ethyl-6,7,8-trifluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.741228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5387385
• LogD (pH = 7.4): 0.030801034
• Log P: 1.419308
• 摩尔折射率: 87.0059 cm^3
• 极化性: 31.857363 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: 1.05
• LOG S: -2.8
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4