N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

• ChemBase编号: 189303
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C.Cl
• InChI: InChI=1S/C18H23N3O3.ClH/c1-20(2)10-5-9-19-17(23)14-16(22)13-8-3-6-12-7-4-11-21(15(12)13)18(14)24;/h3,6,8,22H,4-5,7,9-11H2,1-2H3,(H,19,23);1H
• InChIKey: VERJCUWKAJAMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-4-hydroxy-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: N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

登记号

• PubChem SID: 164245213
• PubChem CID: 56684076

理论计算性质

• Acid pKa: 6.4768834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.605888
• LogD (pH = 7.4): -1.74306
• Log P: -1.7216458
• 摩尔折射率: 93.8757 cm^3
• 极化性: 35.34435 Å^3
• 极化表面积: 72.88 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