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(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chlorothiophen-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
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ChemBase ID:
321121
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Molecular Formular:
C20H22ClN3O3S
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Molecular Mass:
419.92498
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Monoisotopic Mass:
419.10704026
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SMILES and InChIs
SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc(cc1)Cl)COCc1ccccc1
Canonical SMILES:
Clc1ccc(s1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
InChI:
InChI=1S/C20H22ClN3O3S/c21-18-7-6-15(28-18)9-22-14-8-17-19(25)23-16(20(26)24(17)10-14)12-27-11-13-4-2-1-3-5-13/h1-7,14,16-17,22H,8-12H2,(H,23,25)/t14-,16-,17-/m0/s1
InChIKey:
ORDVMHINJAYCDI-XIRDDKMYSA-N
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Cite this record
CBID:321121 http://www.chembase.cn/molecule-321121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chlorothiophen-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chlorothiophen-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chloro-2-thienyl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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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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10.109312
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.44748423
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LogD (pH = 7.4)
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1.283581
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Log P
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2.0165164
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Molar Refractivity
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106.4086 cm3
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Polarizability
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42.143814 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.06
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LOG S
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-2.5
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent