Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)
Thuốc Gốc
Small Molecule
CTHH: C50H57N7ORu
PTK: 873.1
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
873.1
Monoisotopic mass
873.366808984
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-;;;
InChI Key
InChIKey=IGSCYCAKHRXAKK-KBBCMHLPSA-N
IUPAC Name
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)
Traditional IUPAC Name
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)
SMILES
CC1=CC2=C3C=C(CCCCCCCCC(=O)N[C@H]4[C@H]5C[C@@H]6C[C@@H](C[C@H]4C6)C5)C=CN3[Ru++]34(N5C=CC=CC5=C5C=CC=CN35)(N3C=CC=CC3=C3C=CC=CN43)N2C=C1
logP
9.78
pKa (strongest acidic)
16.13
pKa (Strongest Basic)
7.06
PSA
48.54 Å2
Refractivity
250.4 m3·mol-1
Polarizability
91.99 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
2
Number of Rings
12
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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