4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

• ChemBase编号: 50872
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCNCCO.Cl
• Canonical SMILES: Oc1c(C(=O)NCCNCCO)c(=O)n2c3c1cccc3CCC2.Cl
• InChI: InChI=1S/C17H21N3O4.ClH/c21-10-8-18-6-7-19-16(23)13-15(22)12-5-1-3-11-4-2-9-20(14(11)12)17(13)24;/h1,3,5,18,21-22H,2,4,6-10H2,(H,19,23);1H
• InChIKey: DEDMCTLTMRFQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride; 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
• IUPAC传统名: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride; 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
• 别名: 1-Hydroxy-3-oxo-6,7-dihydro-3H,5H-pyrido[3,2,1-ij] quinoline-2-carboxylic acid [2-(2-hydroxy-ethylami

登记号

• MDL号: MFCD03933196
• PubChem SID: 162055635
• PubChem CID: 54686758

理论计算性质

• Acid pKa: 6.3143363
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.3821087
• LogD (pH = 7.4): -2.6261027
• Log P: -2.6273916
• 摩尔折射率: 90.0079 cm^3
• 极化性: 34.15004 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds