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4-methyl-6-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
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ChemBase ID:
370469
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Molecular Formular:
C18H21N3O4
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Molecular Mass:
343.37704
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Monoisotopic Mass:
343.15320617
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc3N(C(=O)COc3cc2)C)[C@H]2CC(=O)N(C[C@@H]1CC2)C
Canonical SMILES:
O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChI:
InChI=1S/C18H21N3O4/c1-19-9-13-5-4-12(8-16(19)22)21(13)18(24)11-3-6-15-14(7-11)20(2)17(23)10-25-15/h3,6-7,12-13H,4-5,8-10H2,1-2H3/t12-,13+/m1/s1
InChIKey:
USTHSLGNSCJAQB-OLZOCXBDSA-N
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Cite this record
CBID:370469 http://www.chembase.cn/molecule-370469.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-methyl-6-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
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IUPAC Traditional name
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4-methyl-6-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2H-1,4-benzoxazin-3-one
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Synonyms
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4-methyl-6-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-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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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.37411553
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LogD (pH = 7.4)
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-0.37411535
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Log P
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-0.37411535
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Molar Refractivity
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90.1248 cm3
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Polarizability
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34.38136 Å3
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Polar Surface Area
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70.16 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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-0.1
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LOG S
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-2.93
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Polar Surface Area
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70.16 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent