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4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

ChemBase ID: 322677
Molecular Formular: C19H27N3O
Molecular Mass: 313.43718
Monoisotopic Mass: 313.2154125
SMILES and InChIs

SMILES:
[C@H]1([C@@H]2[C@H]1CNC2)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
Canonical SMILES:
Cc1cc(cc(c1)C)CN1CCN(CC1=O)C[C@@H]1[C@@H]2[C@H]1CNC2
InChI:
InChI=1S/C19H27N3O/c1-13-5-14(2)7-15(6-13)10-22-4-3-21(12-19(22)23)11-18-16-8-20-9-17(16)18/h5-7,16-18,20H,3-4,8-12H2,1-2H3/t16-,17+,18+
InChIKey:
SNDITOJKJJDCEG-PIIMJCKOSA-N

Cite this record

CBID:322677 http://www.chembase.cn/molecule-322677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
IUPAC Traditional name
4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
Synonyms
4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -3.7500863  LogD (pH = 7.4) -2.0472393 
Log P 1.3697946  Molar Refractivity 93.3277 cm3
Polarizability 36.19338 Å3 Polar Surface Area 35.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.69  LOG S -2.93 
Polar Surface Area 35.58 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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