4',5',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline] hydrochloride

• ChemBase编号: 121429
• 分子式: C17H26ClN
• 平均质量: 279.84804
• 单一同位素质量: 279.17537752
• SMILES: c12NC3(CC(c1c(ccc2C)C)C)CCCCC3.Cl
• Canonical SMILES: Cc1ccc(c2c1NC1(CCCCC1)CC2C)C.Cl
• InChI: InChI=1S/C17H25N.ClH/c1-12-7-8-13(2)16-15(12)14(3)11-17(18-16)9-5-4-6-10-17;/h7-8,14,18H,4-6,9-11H2,1-3H3;1H
• InChIKey: IIUPREQVZVJQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4',5',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline] hydrochloride
• IUPAC传统名: 4',5',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline] hydrochloride
• 别名: 4',5',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline] hydrochloride

登记号

• PubChem SID: 162215782
• PubChem CID: 51051840

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.884179
• LogD (pH = 7.4): 4.9662285
• Log P: 4.9673824
• 摩尔折射率: 79.6972 cm^3
• 极化性: 30.08186 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