1-{6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline]-2'-yl}ethan-1-one

• ChemBase编号: 184682
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(CC2(c3c(C1)cc(c(c3)OC)OC)CCCC2)C(=O)C
• Canonical SMILES: COc1cc2CN(CC3(c2cc1OC)CCCC3)C(=O)C
• InChI: InChI=1S/C17H23NO3/c1-12(19)18-10-13-8-15(20-2)16(21-3)9-14(13)17(11-18)6-4-5-7-17/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: SBNJKLPVXCQOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline]-2'-yl}ethan-1-one
• IUPAC传统名: 1-{6',7'-dimethoxy-1',3'-dihydrospiro[cyclopentane-1,4'-isoquinoline]-2'-yl}ethanone

登记号

• PubChem SID: 164240592
• PubChem CID: 928747

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0344672
• LogD (pH = 7.4): 2.034468
• Log P: 2.034468
• 摩尔折射率: 81.3774 cm^3
• 极化性: 31.682735 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds