3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-6,7,8-trifluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 716499
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCn1cc(C(=O)N2CC[C@@]([C@H](C2)O)(C)O)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C18H19F3N2O4/c1-3-22-7-10(17(26)23-5-4-18(2,27)12(24)8-23)16(25)9-6-11(19)13(20)14(21)15(9)22/h6-7,12,24,27H,3-5,8H2,1-2H3/t12-,18+/m0/s1
• InChIKey: VNZVUGKBKVJOID-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-6,7,8-trifluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-6,7,8-trifluoroquinolin-4-one
• 别名: 3-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1-ethyl-6,7,8-trifluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70677
• LogD (pH = 7.4): 0.70676994
• Log P: 0.7067703
• 摩尔折射率: 91.8008 cm^3
• 极化性: 33.693733 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.72
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2