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2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 320427
Molecular Formular: C18H24N2O2S
Molecular Mass: 332.46036
Monoisotopic Mass: 332.15584902
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=C(C2)C)N1Cc2c(CC1)cccc2
Canonical SMILES:
CC1=CC[C@H]2[C@@H](C1)CN(C2)S(=O)(=O)N1CCc2c(C1)cccc2
InChI:
InChI=1S/C18H24N2O2S/c1-14-6-7-17-12-20(13-18(17)10-14)23(21,22)19-9-8-15-4-2-3-5-16(15)11-19/h2-6,17-18H,7-13H2,1H3/t17-,18+/m1/s1
InChIKey:
PCMCJTVASPWKOL-MSOLQXFVSA-N

Cite this record

CBID:320427 http://www.chembase.cn/molecule-320427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
Synonyms
2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11005525 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)
H Acceptors H Donor
LogD (pH = 5.5) 2.110356  LogD (pH = 7.4) 2.110356 
Log P 2.110356  Molar Refractivity 93.6332 cm3
Polarizability 36.751648 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.51  LOG S -3.77 
Polar Surface Area 40.62 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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