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3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(3-fluorophenyl)urea
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ChemBase ID:
340357
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Molecular Formular:
C17H19FN4O3
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Molecular Mass:
346.3561632
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Monoisotopic Mass:
346.14411871
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SMILES and InChIs
SMILES:
N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(F)ccc1)CCC3
Canonical SMILES:
O=C(Nc1cccc(c1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
InChI:
InChI=1S/C17H19FN4O3/c18-10-3-1-4-11(7-10)19-17(25)20-12-8-14-16(24)21-6-2-5-13(21)15(23)22(14)9-12/h1,3-4,7,12-14H,2,5-6,8-9H2,(H2,19,20,25)/t12-,13+,14-/m0/s1
InChIKey:
MVJYVFDRHWTPCY-MJBXVCDLSA-N
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Cite this record
CBID:340357 http://www.chembase.cn/molecule-340357.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(3-fluorophenyl)urea
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IUPAC Traditional name
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3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(3-fluorophenyl)urea
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Synonyms
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N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-(3-fluorophenyl)urea
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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)
Acid pKa
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12.997091
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.086961254
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LogD (pH = 7.4)
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0.08696023
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Log P
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0.08696127
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Molar Refractivity
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87.7404 cm3
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Polarizability
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32.950863 Å3
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Polar Surface Area
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81.75 Å2
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Rotatable Bonds
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2
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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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2
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Log P
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1.4
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LOG S
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-2.07
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Polar Surface Area
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81.75 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent