6',7'-dimethoxy-1'-(4-nitrophenyl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

• ChemBase编号: 180724
• 分子式: C21H25ClN2O4
• 平均质量: 404.8872
• 单一同位素质量: 404.15028497
• SMILES: c12c(cc(c(c2)OC)OC)C2(CNC1c1ccc([N+](=O)[O-])cc1)CCCC2.Cl
• Canonical SMILES: COc1cc2C(NCC3(c2cc1OC)CCCC3)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C21H24N2O4.ClH/c1-26-18-11-16-17(12-19(18)27-2)21(9-3-4-10-21)13-22-20(16)14-5-7-15(8-6-14)23(24)25;/h5-8,11-12,20,22H,3-4,9-10,13H2,1-2H3;1H
• InChIKey: XYQSQSDAFOZVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6',7'-dimethoxy-1'-(4-nitrophenyl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride
• IUPAC传统名: 6',7'-dimethoxy-1'-(4-nitrophenyl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

登记号

• PubChem SID: 164236634
• PubChem CID: 2836251

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5098162
• LogD (pH = 7.4): 3.2321763
• Log P: 4.1487503
• 摩尔折射率: 103.419 cm^3
• 极化性: 39.686787 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 4
• 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