9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-6-({9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl}methyl)-2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase编号: 173629
• 分子式: C37H38N6O2
• 平均质量: 598.73662
• 单一同位素质量: 598.30562449
• SMILES: c1c(cc2c(c1)n(c1c2C(=O)C(CC1)Cn1ccnc1C)C)Cc1ccc2c(c1)c1c(n2C)CCC(C1=O)Cn1c(ncc1)C
• Canonical SMILES: O=C1C(CCc2c1c1cc(ccc1n2C)Cc1ccc2c(c1)c1C(=O)C(CCc1n2C)Cn1ccnc1C)Cn1ccnc1C
• InChI: InChI=1S/C37H38N6O2/c1-22-38-13-15-42(22)20-26-7-11-32-34(36(26)44)28-18-24(5-9-30(28)40(32)3)17-25-6-10-31-29(19-25)35-33(41(31)4)12-8-27(37(35)45)21-43-16-14-39-23(43)2/h5-6,9-10,13-16,18-19,26-27H,7-8,11-12,17,20-21H2,1-4H3
• InChIKey: JTVFJNKLNVONRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-6-({9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl}methyl)-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC传统名: 9-methyl-6-({9-methyl-6-[(2-methylimidazol-1-yl)methyl]-5-oxo-7,8-dihydro-6H-carbazol-3-yl}methyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
• 别名: Ondansetron Impurity B; 6,6'-Methylenebis[1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one; 6,6'-Methylenebis[(3RS)-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one(Ondansetron Impurity B)

登记号

• CAS号: 1076198-52-1
• PubChem SID: 164229539
• PubChem CID: 46782240

理论计算性质

• Acid pKa: 15.137271
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.793999
• LogD (pH = 7.4): 4.3324556
• Log P: 4.8184786
• 摩尔折射率: 177.2382 cm^3
• 极化性: 69.0667 Å^3
• 极化表面积: 79.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: >221°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M303950

Ondansetron Impurity B.