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

• ChemBase编号: 190850
• 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)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)C.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c1-18(2)9-7-17-15(21)12-14(20)11-5-3-4-10-6-8-19(13(10)11)16(12)22;/h3-5,20H,6-9H2,1-2H3,(H,17,21);1H
• InChIKey: YGLVWBUMVYKKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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: 164246760
• PubChem CID: 56684084

理论计算性质

• Acid pKa: 6.3795705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8829582
• LogD (pH = 7.4): -2.0731275
• Log P: -2.108483
• 摩尔折射率: 84.4093 cm^3
• 极化性: 31.668533 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 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