12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

• ChemBase编号: 1438
• 分子式: C50H57N7ORu++
• 平均质量: 873.10388
• 单一同位素质量: 873.36680848
• SMILES: Cc1cc2=c3cc(CCCCCCCCC(=O)N[C@H]4[C@@H]5C[C@@H]6C[C@@H](C5)C[C@@H]4C6)ccn3[Ru+2]34(n5ccccc5=c5ccccn35)(n3ccccc3=c3ccccn43)n2cc1
• Canonical SMILES: O=C(N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C2)C3)CCCCCCCCc1ccn2c(=c3cc(C)ccn3[Ru+2]342(n2ccccc2=c2n4cccc2)n2ccccc2=c2n3cccc2)c1
• InChI: InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-
• InChIKey: IGSCYCAKHRXAKK-KBBCMHLPSA-N

名称和登记号

名称

• IUPAC标准名: 12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)
• IUPAC传统名: 12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)
• 别名: Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (II); Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)

登记号

• PubChem SID: 46506338; 160964897; 46508256
• PubChem CID: 23644225

理论计算性质

• Acid pKa: 16.126041
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 8.210611
• LogD (pH = 7.4): 9.616114
• Log P: 9.7804
• 摩尔折射率: 250.4019 cm^3
• 极化性: 94.082146 Å^3
• 极化表面积: 48.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

DrugBank - DB01663

Drug information: experimental

DrugBank - DB03875

Drug information: experimental