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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
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ChemBase ID:
360167
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Molecular Formular:
C16H23N3OS
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Molecular Mass:
305.43832
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Monoisotopic Mass:
305.15618337
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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
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Cite this record
CBID:360167 http://www.chembase.cn/molecule-360167.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide
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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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15.603057
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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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LogD (pH = 5.5)
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0.15969658
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LogD (pH = 7.4)
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1.3250712
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Log P
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1.4144553
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Molar Refractivity
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86.882 cm3
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Polarizability
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33.20495 Å3
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Polar Surface Area
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44.7 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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1.93
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LOG S
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-3.08
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Polar Surface Area
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44.7 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent