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1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(prop-2-en-1-ylsulfanyl)ethan-1-one

ChemBase ID: 605363
Molecular Formular: C21H28N2O2S
Molecular Mass: 372.52422
Monoisotopic Mass: 372.18714915
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CSCC=C
Canonical SMILES:
C=CCSCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
InChI:
InChI=1S/C21H28N2O2S/c1-3-12-26-14-19(24)23-13-18(15-4-6-17(25-2)7-5-15)21-20(23)16-8-10-22(21)11-9-16/h3-7,16,18,20-21H,1,8-14H2,2H3/t18-,20+,21+/m0/s1
InChIKey:
UQALMTYAHCCLDQ-CEWLAPEOSA-N

Cite this record

CBID:605363 http://www.chembase.cn/molecule-605363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(prop-2-en-1-ylsulfanyl)ethan-1-one
IUPAC Traditional name
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(prop-2-en-1-ylsulfanyl)ethanone
Synonyms
(3R*,3aR*,7aR*)-1-[(allylthio)acetyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 56710388 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) 0.020742696  LogD (pH = 7.4) 1.7782798 
Log P 2.4374175  Molar Refractivity 107.4629 cm3
Polarizability 42.00063 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.72  LOG S -5.09 
Polar Surface Area 32.78 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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