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N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

ChemBase ID: 360167
Molecular Formular: C16H23N3OS
Molecular Mass: 305.43832
Monoisotopic Mass: 305.15618337
SMILES and InChIs

SMILES:
c12=NCCCn1c(CC(=O)N[C@@H]1[C@@H]3[C@H](CC1)CCC3)cs2
Canonical SMILES:
O=C(Cc1csc2=NCCCn12)N[C@H]1CC[C@H]2[C@@H]1CCC2
InChI:
InChI=1S/C16H23N3OS/c20-15(18-14-6-5-11-3-1-4-13(11)14)9-12-10-21-16-17-7-2-8-19(12)16/h10-11,13-14H,1-9H2,(H,18,20)/t11-,13-,14-/m0/s1
InChIKey:
FSZYPNUFRAVOSI-UBHSHLNASA-N

Cite this record

CBID:360167 http://www.chembase.cn/molecule-360167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
IUPAC Traditional name
N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
Synonyms
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

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 15.603057  H Acceptors
H Donor LogD (pH = 5.5) 0.15969658 
LogD (pH = 7.4) 1.3250712  Log P 1.4144553 
Molar Refractivity 86.882 cm3 Polarizability 33.20495 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.93  LOG S -3.08 
Polar Surface Area 44.7 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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