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(3aS,6aS)-2-cyclopentanecarbonyl-5-(1,3-thiazol-5-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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ChemBase ID:
510273
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Molecular Formular:
C17H23N3O3S
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Molecular Mass:
349.44782
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Monoisotopic Mass:
349.14601261
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SMILES and InChIs
SMILES:
[C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1scnc1)C(=O)O
Canonical SMILES:
O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1scnc1)C(=O)O)C1CCCC1
InChI:
InChI=1S/C17H23N3O3S/c21-15(12-3-1-2-4-12)20-7-13-6-19(8-14-5-18-11-24-14)9-17(13,10-20)16(22)23/h5,11-13H,1-4,6-10H2,(H,22,23)/t13-,17-/m0/s1
InChIKey:
HPQJFMJCKPDQTR-GUYCJALGSA-N
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Cite this record
CBID:510273 http://www.chembase.cn/molecule-510273.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aS,6aS)-2-cyclopentanecarbonyl-5-(1,3-thiazol-5-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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IUPAC Traditional name
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(3aS,6aS)-2-cyclopentanecarbonyl-5-(1,3-thiazol-5-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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Synonyms
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(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(1,3-thiazol-5-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
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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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3.504738
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.8664622
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LogD (pH = 7.4)
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-1.8899164
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Log P
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-1.8647916
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Molar Refractivity
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90.1352 cm3
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Polarizability
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35.02044 Å3
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Polar Surface Area
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73.74 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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0.81
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LOG S
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-2.44
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Polar Surface Area
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73.74 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent