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2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

ChemBase ID: 340087
Molecular Formular: C16H17N5O2
Molecular Mass: 311.33848
Monoisotopic Mass: 311.13822481
SMILES and InChIs

SMILES:
c1(N2C[C@@H]3N[C@H](C2)CC3)nc(c2cc(C(=O)O)ccn2)ccn1
Canonical SMILES:
OC(=O)c1ccnc(c1)c1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2
InChI:
InChI=1S/C16H17N5O2/c22-15(23)10-3-5-17-14(7-10)13-4-6-18-16(20-13)21-8-11-1-2-12(9-21)19-11/h3-7,11-12,19H,1-2,8-9H2,(H,22,23)/t11-,12+
InChIKey:
FLBYAIOUYFNVOF-TXEJJXNPSA-N

Cite this record

CBID:340087 http://www.chembase.cn/molecule-340087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
IUPAC Traditional name
2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
Synonyms
2-{2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]pyrimidin-4-yl}isonicotinic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.5886602  H Acceptors
H Donor LogD (pH = 5.5) -0.79100204 
LogD (pH = 7.4) -0.7887085  Log P -0.78754675 
Molar Refractivity 84.2252 cm3 Polarizability 33.185295 Å3
Polar Surface Area 91.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.47  LOG S -2.73 
Polar Surface Area 91.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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