(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase编号: 186535
• 分子式: C28H33ClFN5O3
• 平均质量: 542.0447232
• 单一同位素质量: 541.22559584
• SMILES: c1(C(=O)N2[C@@H]3Cn4c([C@@H](C3)CC2)cccc4=O)c(=O)c2c(n(c1)CC)cc(N1CCN(CC1)C)c(c2)F.Cl
• Canonical SMILES: CCn1cc(C(=O)N2CC[C@@H]3C[C@H]2Cn2c3cccc2=O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F.Cl
• InChI: InChI=1S/C28H32FN5O3.ClH/c1-3-31-17-21(27(36)20-14-22(29)25(15-24(20)31)32-11-9-30(2)10-12-32)28(37)33-8-7-18-13-19(33)16-34-23(18)5-4-6-26(34)35;/h4-6,14-15,17-19H,3,7-13,16H2,1-2H3;1H/t18-,19+;/m0./s1
• InChIKey: XPKISLLGRQKTLQ-GRTNUQQKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC传统名: (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

登记号

• PubChem SID: 164242445
• PubChem CID: 52993467

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8187131
• LogD (pH = 7.4): 1.7010431
• Log P: 1.7394706
• 摩尔折射率: 144.3818 cm^3
• 极化性: 52.434296 Å^3
• 极化表面积: 67.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds