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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
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ChemBase ID:
360404
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Molecular Formular:
C20H29N5O
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Molecular Mass:
355.47716
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Monoisotopic Mass:
355.23721057
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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
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Cite this record
CBID:360404 http://www.chembase.cn/molecule-360404.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(4S,4aS,8aS)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4-phenyl-octahydroquinolin-4-ol
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Synonyms
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(4S*,4aS*,8aS*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-phenyldecahydro-4-quinolinol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.791011
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.5309048
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LogD (pH = 7.4)
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-0.5490719
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Log P
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1.9199458
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Molar Refractivity
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115.2443 cm3
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Polarizability
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39.44957 Å3
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Polar Surface Area
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67.07 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.8
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LOG S
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-2.32
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Polar Surface Area
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67.07 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent