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N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(1H-1,3-benzodiazol-1-yl)acetamide

ChemBase ID: 510104
Molecular Formular: C17H19N5O3
Molecular Mass: 341.36446
Monoisotopic Mass: 341.14878949
SMILES and InChIs

SMILES:
N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Cn1cnc2c1cccc2
Canonical SMILES:
O=C(Cn1cnc2c1cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
InChI:
InChI=1S/C17H19N5O3/c1-20-9-16(24)22-7-11(6-14(22)17(20)25)19-15(23)8-21-10-18-12-4-2-3-5-13(12)21/h2-5,10-11,14H,6-9H2,1H3,(H,19,23)/t11-,14+/m1/s1
InChIKey:
VPSCBIAKBKBGFS-RISCZKNCSA-N

Cite this record

CBID:510104 http://www.chembase.cn/molecule-510104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(1H-1,3-benzodiazol-1-yl)acetamide
IUPAC Traditional name
N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(1,3-benzodiazol-1-yl)acetamide
Synonyms
2-(1H-benzimidazol-1-yl)-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40471498 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.0380535  H Acceptors
H Donor LogD (pH = 5.5) -1.6720933 
LogD (pH = 7.4) -1.4020985  Log P -1.3966843 
Molar Refractivity 88.412 cm3 Polarizability 35.2508 Å3
Polar Surface Area 87.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.63  LOG S -1.61 
Polar Surface Area 87.54 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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