6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride

• ChemBase编号: 252984
• 分子式: C16H22ClNO2
• 平均质量: 295.80438
• 单一同位素质量: 295.13390663
• SMILES: c12c(cc3c(c1)OCCO3)C(NCC12CCCC1)C.Cl
• Canonical SMILES: CC1NCC2(c3c1cc1OCCOc1c3)CCCC2.Cl
• InChI: InChI=1S/C16H21NO2.ClH/c1-11-12-8-14-15(19-7-6-18-14)9-13(12)16(10-17-11)4-2-3-5-16;/h8-9,11,17H,2-7,10H2,1H3;1H
• InChIKey: FQDZOPFEBBWUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride
• IUPAC传统名: 6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride
• 别名: 6'-methyl-2',3',7',8'-tetrahydro-6'H-spiro[cyclopentane-1,9'-[1,4]dioxino[2,3-g]isoquinoline] hydrochloride

登记号

• MDL号: MFCD09296975
• PubChem SID: 164308894
• PubChem CID: 17400263

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45682585
• LogD (pH = 7.4): 0.82378036
• Log P: 2.6695757
• 摩尔折射率: 74.2613 cm^3
• 极化性: 29.351368 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 252 - 254°C
• 疏水性(logP): 3.47

产品相关信息

• 纯度: 95%
• 成盐信息: HCl