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(1S,5R)-3-(1-methyl-1H-pyrrole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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ChemBase ID:
320460
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Molecular Formular:
C17H20N4O2S
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Molecular Mass:
344.4313
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Monoisotopic Mass:
344.1306969
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SMILES and InChIs
SMILES:
N1(C(=O)[C@@H]2CN(C(=O)c3n(ccc3)C)C[C@H]1CC2)Cc1ncsc1
Canonical SMILES:
O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cccn1C
InChI:
InChI=1S/C17H20N4O2S/c1-19-6-2-3-15(19)17(23)20-7-12-4-5-14(9-20)21(16(12)22)8-13-10-24-11-18-13/h2-3,6,10-12,14H,4-5,7-9H2,1H3/t12-,14+/m0/s1
InChIKey:
RPEGPGJBKOJDBS-GXTWGEPZSA-N
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Cite this record
CBID:320460 http://www.chembase.cn/molecule-320460.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-(1-methyl-1H-pyrrole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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IUPAC Traditional name
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(1S,5R)-3-(1-methylpyrrole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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Synonyms
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(1S*,5R*)-3-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.7170634
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LogD (pH = 7.4)
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0.7172053
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Log P
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0.7172071
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Molar Refractivity
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91.3063 cm3
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Polarizability
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34.546036 Å3
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Polar Surface Area
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58.44 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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H Acceptors
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3
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H Donor
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0
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Log P
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-1.3
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LOG S
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-1.91
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Polar Surface Area
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58.44 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent