ethyl 2-{6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}acetate

• ChemBase编号: 189499
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C\1(=C\C(=O)OCC)/c2c(cc(c(c2)OC)OC)CC2(N1)CCCC2
• Canonical SMILES: CCOC(=O)/C=C/1\NC2(CCCC2)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C19H25NO4/c1-4-24-18(21)11-15-14-10-17(23-3)16(22-2)9-13(14)12-19(20-15)7-5-6-8-19/h9-11,20H,4-8,12H2,1-3H3/b15-11-
• InChIKey: VCESKYHVXFKWCF-PTNGSMBKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}acetate
• IUPAC传统名: ethyl 2-{6',7'-dimethoxy-2',4'-dihydrospiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}acetate

登记号

• PubChem SID: 164245409
• PubChem CID: 1636314

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8098617
• LogD (pH = 7.4): 2.9154637
• Log P: 2.9169908
• 摩尔折射率: 93.4408 cm^3
• 极化性: 35.8176 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds