3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7,8-dimethoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase编号: 227084
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c12c(c3c(n1C)cc(c(c3)OC)OC)cnn(c2=O)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cn1ncc2c(c1=O)n(C)c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C25H28N4O5/c1-27-19-11-23(34-5)22(33-4)10-17(19)18-12-26-29(25(30)24(18)27)14-28-7-6-15-8-20(31-2)21(32-3)9-16(15)13-28/h8-12H,6-7,13-14H2,1-5H3
• InChIKey: RBJRHORYQGTMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7,8-dimethoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC传统名: 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7,8-dimethoxy-5-methylpyridazino[4,5-b]indol-4-one

登记号

• PubChem SID: 164282994
• PubChem CID: 71754221

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6084535
• LogD (pH = 7.4): 2.7168534
• Log P: 2.7184262
• 摩尔折射率: 129.5385 cm^3
• 极化性: 49.71582 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 6
• 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