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1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide hydrochloride
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ChemBase ID:
154006
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Molecular Formular:
C18H25ClN4O
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Molecular Mass:
348.8703
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Monoisotopic Mass:
348.17168912
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SMILES and InChIs
SMILES:
Cn1c2ccccc2c(n1)C(=O)N[C@H]1C[C@H]2CCC[C@@H](C1)N2C.Cl
Canonical SMILES:
CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C.Cl
InChI:
InChI=1S/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H/t12-,13+,14-;
InChIKey:
QYZRTBKYBJRGJB-WQTKJZBYSA-N
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Cite this record
CBID:154006 http://www.chembase.cn/molecule-154006.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide hydrochloride
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IUPAC Traditional name
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granisetron hydrochloride
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Synonyms
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1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide hydrochloride
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Granisetron hydrochloride
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1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide 盐酸盐
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Granisetron 盐酸盐
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.750399
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-1.3230767
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LogD (pH = 7.4)
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0.2712485
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Log P
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1.8768568
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Molar Refractivity
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101.8257 cm3
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Polarizability
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35.897053 Å3
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Polar Surface Area
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50.16 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
G3796
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Biochem/physiol Actions Granisetron hydrochloride is a serotonin 5-HT3 receptor antagonist and antiemetic. |
PATENTS
PATENTS
PubChem Patent
Google Patent