3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase编号: 165602
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: c1(c(cc2c(c1)CC(=O)N(C=C2)CCCN(C[C@H]1Cc2c1cc(c(c2)OC)OC)C)OC)OC
• Canonical SMILES: COc1cc2[C@@H](CN(CCCN3C=Cc4c(CC3=O)cc(c(c4)OC)OC)C)Cc2cc1OC
• InChI: InChI=1S/C27H34N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h7,10,12-14,16,21H,6,8-9,11,15,17H2,1-5H3/t21-/m1/s1
• InChIKey: AQSRHFYHXNSUAO-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC传统名: 3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
• 别名: 3-[3-[[[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3-dihydro-7,8-dimethoxy-H-3-benzazepin-2-one; Dehydro Ivabradine

登记号

• CAS号: 1086026-31-4
• PubChem SID: 162259735
• PubChem CID: 16114796

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5286415
• LogD (pH = 7.4): 0.8582
• Log P: 2.8171244
• 摩尔折射率: 133.5984 cm^3
• 极化性: 51.19939 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D229135

Dehydro Ivabradine is an impurity of Ivabradine (I940500)

参考文献

• Kametani, T., et al.: Tetrahedron, 29, 73 (1973)