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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

ChemBase ID: 320284
Molecular Formular: C16H19F3N4O
Molecular Mass: 340.3434696
Monoisotopic Mass: 340.15109591
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

Cite this record

CBID:320284 http://www.chembase.cn/molecule-320284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6R)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
IUPAC Traditional name
(1S,6R)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
Synonyms
(1S*,6R*)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10985453 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.544951  H Acceptors
H Donor LogD (pH = 5.5) 2.9112012 
LogD (pH = 7.4) 2.911958  Log P 2.9119704 
Molar Refractivity 82.1723 cm3 Polarizability 30.02981 Å3
Polar Surface Area 58.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.51  LOG S -3.82 
Polar Surface Area 58.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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