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3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea
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ChemBase ID:
470760
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Molecular Formular:
C16H19ClN4O3
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Molecular Mass:
350.80006
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Monoisotopic Mass:
350.11456817
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SMILES and InChIs
SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1)CC
Canonical SMILES:
CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1Cl
InChI:
InChI=1S/C16H19ClN4O3/c1-2-11-15(23)21-8-9(7-13(21)14(22)19-11)18-16(24)20-12-6-4-3-5-10(12)17/h3-6,9,11,13H,2,7-8H2,1H3,(H,19,22)(H2,18,20,24)/t9-,11-,13-/m0/s1
InChIKey:
BYTAOXJODBOERG-GAFUQQFSSA-N
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Cite this record
CBID:470760 http://www.chembase.cn/molecule-470760.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea
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IUPAC Traditional name
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3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea
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Synonyms
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N-(2-chlorophenyl)-N'-[(3S,7S,8aS)-3-ethyl-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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10.259289
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.7981541
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LogD (pH = 7.4)
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0.79762876
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Log P
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0.79816085
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Molar Refractivity
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89.1637 cm3
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Polarizability
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34.021812 Å3
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Polar Surface Area
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90.54 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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3
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H Donor
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3
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Log P
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1.55
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LOG S
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-2.3
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Polar Surface Area
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90.54 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent