9-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

• ChemBase编号: 190764
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCNCCO.Cl
• Canonical SMILES: Oc1c(C(=O)NCCNCCO)c(=O)n2c3c1cccc3CC2.Cl
• InChI: InChI=1S/C16H19N3O4.ClH/c20-9-7-17-5-6-18-15(22)12-14(21)11-3-1-2-10-4-8-19(13(10)11)16(12)23;/h1-3,17,20-21H,4-9H2,(H,18,22);1H
• InChIKey: NGXDBTQKHROLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride
• IUPAC传统名: 9-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

登记号

• PubChem SID: 164246674
• PubChem CID: 56684087

理论计算性质

• LogD (pH = 7.4): -3.0720296
• Acid pKa: 6.2613325
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.7936883
• Log P: -3.0760093
• 摩尔折射率: 85.4069 cm^3
• 极化性: 32.316242 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

产品相关信息

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