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(4S,4aS,8aS)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-phenyl-decahydroquinolin-4-ol

ChemBase ID: 360404
Molecular Formular: C20H29N5O
Molecular Mass: 355.47716
Monoisotopic Mass: 355.23721057
SMILES and InChIs

SMILES:
n1nn(c(n1)C)CCCN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
Canonical SMILES:
Cc1nnnn1CCCN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
InChI:
InChI=1S/C20H29N5O/c1-16-21-22-23-25(16)14-7-13-24-15-12-20(26,17-8-3-2-4-9-17)18-10-5-6-11-19(18)24/h2-4,8-9,18-19,26H,5-7,10-15H2,1H3/t18-,19-,20+/m0/s1
InChIKey:
SCDRJLOUJSRDCR-SLFFLAALSA-N

Cite this record

CBID:360404 http://www.chembase.cn/molecule-360404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,4aS,8aS)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-phenyl-decahydroquinolin-4-ol
IUPAC Traditional name
(4S,4aS,8aS)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4-phenyl-octahydroquinolin-4-ol
Synonyms
(4S*,4aS*,8aS*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-phenyldecahydro-4-quinolinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16804098 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 13.791011  H Acceptors
H Donor LogD (pH = 5.5) -1.5309048 
LogD (pH = 7.4) -0.5490719  Log P 1.9199458 
Molar Refractivity 115.2443 cm3 Polarizability 39.44957 Å3
Polar Surface Area 67.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.8  LOG S -2.32 
Polar Surface Area 67.07 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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