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(1S,6R)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
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ChemBase ID:
320284
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Molecular Formular:
C16H19F3N4O
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Molecular Mass:
340.3434696
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Monoisotopic Mass:
340.15109591
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SMILES and InChIs
SMILES:
c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1[C@H]2CC(=O)NC[C@@H]1CC2
Canonical SMILES:
O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc2CCCCc2c(n1)C(F)(F)F
InChI:
InChI=1S/C16H19F3N4O/c17-16(18,19)14-11-3-1-2-4-12(11)21-15(22-14)23-9-5-6-10(23)8-20-13(24)7-9/h9-10H,1-8H2,(H,20,24)/t9-,10+/m1/s1
InChIKey:
WSYGEINCLSTDJB-ZJUUUORDSA-N
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Cite this record
CBID:320284 http://www.chembase.cn/molecule-320284.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,6R)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
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IUPAC Traditional name
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(1S,6R)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
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Synonyms
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(1S*,6R*)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-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)
Acid pKa
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12.544951
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.9112012
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LogD (pH = 7.4)
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2.911958
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Log P
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2.9119704
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Molar Refractivity
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82.1723 cm3
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Polarizability
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30.02981 Å3
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Polar Surface Area
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58.12 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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1
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Log P
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2.51
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LOG S
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-3.82
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Polar Surface Area
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58.12 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