5,5-dimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] hydrochloride

• ChemBase编号: 121413
• 分子式: C17H26ClN
• 平均质量: 279.84804
• 单一同位素质量: 279.17537752
• SMILES: C1(c2c(CNC3(C1)CCCCC3)cccc2)(C)C.Cl
• Canonical SMILES: CC1(C)CC2(CCCCC2)NCc2c1cccc2.Cl
• InChI: InChI=1S/C17H25N.ClH/c1-16(2)13-17(10-6-3-7-11-17)18-12-14-8-4-5-9-15(14)16;/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3;1H
• InChIKey: BEFRTYVCDLRNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] hydrochloride
• IUPAC传统名: 5,5-dimethyl-2,4-dihydro-1H-spiro[2-benzazepine-3,1'-cyclohexane] hydrochloride
• 别名: 5,5-dimethyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane] hydrochloride

登记号

• PubChem SID: 162215766
• PubChem CID: 44784788

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0961149
• LogD (pH = 7.4): 1.5918155
• Log P: 4.326157
• 摩尔折射率: 77.1441 cm^3
• 极化性: 30.644264 Å^3
• 极化表面积: 12.03 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
• 分类: Rare Derivatives of Natural Compounds