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(1S,5R)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 410138
Molecular Formular: C18H23N5O2S
Molecular Mass: 373.47252
Monoisotopic Mass: 373.157246
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)[nH]nc(c1C)CC
Canonical SMILES:
CCc1n[nH]c(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
InChI:
InChI=1S/C18H23N5O2S/c1-3-15-11(2)16(21-20-15)18(25)22-6-12-4-5-14(8-22)23(17(12)24)7-13-9-26-10-19-13/h9-10,12,14H,3-8H2,1-2H3,(H,20,21)/t12-,14+/m0/s1
InChIKey:
KCDCVKORGIYSMH-GXTWGEPZSA-N

Cite this record

CBID:410138 http://www.chembase.cn/molecule-410138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-3-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-3-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 11.703157  H Acceptors
H Donor LogD (pH = 5.5) 1.0629013 
LogD (pH = 7.4) 1.063134  Log P 1.0631583 
Molar Refractivity 99.5978 cm3 Polarizability 37.27634 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.58  LOG S -2.73 
Polar Surface Area 82.19 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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