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(15R,19R)-19-benzyl-3,14-dioxo-6-phenyl-2-oxa-5$l^{5},13,19-triaza-1-nickelapentacyclo[11.6.0.0^{1,5}.0^{7,12}.0^{15,19}]nonadeca-5,7,9,11-tetraen-19-ium-5-ylium-1,1-diuide
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ChemBase ID:
53163
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Molecular Formular:
C27H25N3NiO3
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Molecular Mass:
498.1991
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Monoisotopic Mass:
497.12493458
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SMILES and InChIs
SMILES:
C1CC[C@H]2[N@+]1([Ni-2]13N(C2=O)c2c(cccc2)C(=[N+]1CC(=O)O3)c1ccccc1)Cc1ccccc1
Canonical SMILES:
O=C1C[N+]2=C(c3ccccc3)c3c(N4[Ni-2]2(O1)[N@+]1(CCC[C@@H]1C4=O)Cc1ccccc1)cccc3
InChI:
InChI=1S/C27H27N3O3.Ni/c31-25(32)18-28-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)29-27(33)24-16-9-17-30(24)19-20-10-3-1-4-11-20;/h1-8,10-15,24H,9,16-19H2,(H2,28,29,31,32,33);/q;+2/p-2/t24-;/m1./s1
InChIKey:
AXOAXZULMRICBL-GJFSDDNBSA-L
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Cite this record
CBID:53163 http://www.chembase.cn/molecule-53163.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(15R,19R)-19-benzyl-3,14-dioxo-6-phenyl-2-oxa-5$l^{5},13,19-triaza-1-nickelapentacyclo[11.6.0.0^{1,5}.0^{7,12}.0^{15,19}]nonadeca-5,7,9,11-tetraen-19-ium-5-ylium-1,1-diuide
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IUPAC Traditional name
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(15R,19R)-19-benzyl-3,14-dioxo-6-phenyl-2-oxa-5$l^{5},13,19-triaza-1-nickelapentacyclo[11.6.0.0^{1,5}.0^{7,12}.0^{15,19}]nonadeca-5,7,9,11-tetraen-19-ium-5-ylium-1,1-diuide
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Synonyms
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(S)-(o-(N-Benzylprolyl)amino)(phenyl)-methyleneiminoacetate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.508099
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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-1.8089484
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LogD (pH = 7.4)
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-1.8089484
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Log P
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-1.8089484
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Molar Refractivity
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128.9706 cm3
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Polarizability
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51.439995 Å3
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Polar Surface Area
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49.62 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent