2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one

• ChemBase编号: 226148
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc2c(cc1=O)CCC2)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cn1nc2CCCc2cc1=O
• InChI: InChI=1S/C19H23N3O3/c1-24-17-8-13-6-7-21(11-15(13)9-18(17)25-2)12-22-19(23)10-14-4-3-5-16(14)20-22/h8-10H,3-7,11-12H2,1-2H3
• InChIKey: KTPGTVUEQMCAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5H,6H,7H-cyclopenta[c]pyridazin-3-one

登记号

• PubChem SID: 164282058
• PubChem CID: 71692120

理论计算性质

• Acid pKa: 17.204786
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.01383
• LogD (pH = 7.4): 2.1351156
• Log P: 2.1369035
• 摩尔折射率: 96.1931 cm^3
• 极化性: 36.580265 Å^3
• 极化表面积: 54.37 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

• 分类: Derivatives & analogs of Natural Compounds