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3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethylphenyl)urea
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ChemBase ID:
510076
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Molecular Formular:
C24H28N4O4
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Molecular Mass:
436.50352
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Monoisotopic Mass:
436.2110554
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SMILES and InChIs
SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)Cc1ccc(cc1)OC
Canonical SMILES:
CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)OC
InChI:
InChI=1S/C24H28N4O4/c1-3-15-4-8-17(9-5-15)25-24(31)26-18-13-21-22(29)27-20(23(30)28(21)14-18)12-16-6-10-19(32-2)11-7-16/h4-11,18,20-21H,3,12-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t18-,20-,21-/m0/s1
InChIKey:
VDUZURYNIHQZSO-JBACZVJFSA-N
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Cite this record
CBID:510076 http://www.chembase.cn/molecule-510076.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethylphenyl)urea
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IUPAC Traditional name
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3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethylphenyl)urea
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Synonyms
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N-(4-ethylphenyl)-N'-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea
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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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10.893706
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.1282372
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LogD (pH = 7.4)
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2.1281154
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Log P
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2.128239
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Molar Refractivity
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120.5593 cm3
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Polarizability
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45.93064 Å3
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Polar Surface Area
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99.77 Å2
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Rotatable Bonds
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6
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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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3
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Log P
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2.94
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LOG S
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-3.37
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Polar Surface Area
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99.77 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