(8E)-8-(hydroxyimino)-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one hydrochloride

• ChemBase编号: 186462
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C12=C(N3C(c4n(ccc4)CC3)C/C/1=N\O)CC(CC2=O)(C)C.Cl
• Canonical SMILES: O/N=C/1\CC2N(C3=C1C(=O)CC(C3)(C)C)CCn1c2ccc1.Cl
• InChI: InChI=1S/C17H21N3O2.ClH/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14;/h3-5,13,22H,6-10H2,1-2H3;1H/b18-11+
• InChIKey: HCPVMRCFDWWIHK-NWBUNABESA-N

名称和登记号

名称

• IUPAC标准名: (8E)-8-(hydroxyimino)-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),11,13-trien-6-one hydrochloride
• IUPAC传统名: (8E)-8-(hydroxyimino)-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),11,13-trien-6-one hydrochloride

登记号

• PubChem SID: 164242372
• PubChem CID: 52993463

理论计算性质

• Acid pKa: 10.939153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0499778
• LogD (pH = 7.4): 2.124574
• Log P: 2.1257436
• 摩尔折射率: 85.5717 cm^3
• 极化性: 32.09771 Å^3
• 极化表面积: 57.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds