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(1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide

ChemBase ID: 865636
Molecular Formular: C20H32N2O4
Molecular Mass: 364.47908
Monoisotopic Mass: 364.23620751
SMILES and InChIs

SMILES:
N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CC=CC2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
Canonical SMILES:
CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
InChI:
InChI=1S/C20H32N2O4/c1-2-3-8-21-19(25)15-6-4-5-7-16(15)20(26)22-11-13-9-17(23)18(24)10-14(13)12-22/h4-5,13-18,23-24H,2-3,6-12H2,1H3,(H,21,25)/t13-,14+,15-,16+,17+,18-/m1/s1
InChIKey:
DHAICENKBVIAFL-BQULAQKPSA-N

Cite this record

CBID:865636 http://www.chembase.cn/molecule-865636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide
IUPAC Traditional name
(1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide
Synonyms
(1R*,6S*)-N-butyl-6-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-3-cyclohexene-1-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66712037 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.890844  H Acceptors
H Donor LogD (pH = 5.5) 0.23155132 
LogD (pH = 7.4) 0.23155358  Log P 0.23155376 
Molar Refractivity 100.3255 cm3 Polarizability 38.8201 Å3
Polar Surface Area 89.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.43  LOG S -2.23 
Polar Surface Area 89.87 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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