N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 519305
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C18H21FN4O2/c1-22-5-6-23-9-11(7-12(23)10-22)21-18(25)14-8-20-16-13(17(14)24)3-2-4-15(16)19/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,20,24)(H,21,25)/t11-,12-/m0/s1
• InChIKey: OXSMGFVUTPMMHV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.0852895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4987068
• LogD (pH = 7.4): -0.13462104
• Log P: -0.10101076
• 摩尔折射率: 94.3343 cm^3
• 极化性: 35.139973 Å^3
• 极化表面积: 64.68 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: 1.11
• LOG S: -2.66
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2