N-(4-aminobutyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

• ChemBase编号: 190678
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCCN.Cl
• Canonical SMILES: NCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c17-7-1-2-8-18-15(21)12-14(20)11-5-3-4-10-6-9-19(13(10)11)16(12)22;/h3-5,20H,1-2,6-9,17H2,(H,18,21);1H
• InChIKey: JHNAWRWRAQIRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-aminobutyl)-9-hydroxy-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: N-(4-aminobutyl)-9-hydroxy-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: 164246588
• PubChem CID: 56684082

理论计算性质

• Acid pKa: 6.383733
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8641145
• LogD (pH = 7.4): -2.0657957
• Log P: -2.0410855
• 摩尔折射率: 83.85 cm^3
• 极化性: 31.668533 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 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