(1R)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

• ChemBase编号: 119575
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N12[C@@H](c3c(cc4c(c3)OCO4)CC2)Cc2c(C1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc1c(c3)OCO1
• InChI: InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1
• InChIKey: VZTUIEROBZXUFA-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^5,^2^0]henicosa-2,4(8),9,15(20),16,18-hexaene
• IUPAC传统名: (R)-canadine
• 别名: (R)-9,10-dimethoxy-6,8,13,13a-tetrahydro-5H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline

登记号

• PubChem SID: 162107673
• PubChem CID: 443422

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7994096
• LogD (pH = 7.4): 3.081456
• Log P: 3.0865507
• 摩尔折射率: 94.196 cm^3
• 极化性: 36.53476 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true