5-methyl-1-(propan-2-yl)-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2-ium-2-olate hydrochloride

• ChemBase编号: 185703
• 分子式: C19H28ClNO
• 平均质量: 321.88472
• 单一同位素质量: 321.1859422
• SMILES: [N+]1(=C(c2c(C(CC31CCCCC3)C)cccc2)C(C)C)[O-].Cl
• Canonical SMILES: CC(C1=[N+]([O-])C2(CCCCC2)CC(c2c1cccc2)C)C.Cl
• InChI: InChI=1S/C19H27NO.ClH/c1-14(2)18-17-10-6-5-9-16(17)15(3)13-19(20(18)21)11-7-4-8-12-19;/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3;1H
• InChIKey: PDDOLEZGCZXYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(propan-2-yl)-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2-ium-2-olate hydrochloride
• IUPAC传统名: 1-isopropyl-5-methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2-ium-2-olate hydrochloride

登记号

• PubChem SID: 164241613
• PubChem CID: 44659560

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.188509
• LogD (pH = 7.4): 5.188509
• Log P: 5.188509
• 摩尔折射率: 89.4361 cm^3
• 极化性: 34.103924 Å^3
• 极化表面积: 28.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

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