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(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate hydrobromide
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ChemBase ID:
132230
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Molecular Formular:
C17H22BrNO5
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Molecular Mass:
400.26428
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Monoisotopic Mass:
399.06813481
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SMILES and InChIs
SMILES:
CN1[C@H]2CC(C[C@@H]1[C@H]1[C@H]2O1)OC(=O)C(CO)(c1ccccc1)O.Br
Canonical SMILES:
OCC(c1ccccc1)(C(=O)OC1C[C@@H]2N([C@H](C1)[C@H]1[C@H]2O1)C)O.Br
InChI:
InChI=1S/C17H21NO5.BrH/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10;/h2-6,11-15,19,21H,7-9H2,1H3;1H/t11?,12-,13+,14-,15-,17?;/m0./s1
InChIKey:
GJPDCORRBGIJOP-KCVSNGDFSA-N
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Cite this record
CBID:132230 http://www.chembase.cn/molecule-132230.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate hydrobromide
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IUPAC Traditional name
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(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate hydrobromide
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Synonyms
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Anisodine hydrobromide
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樟柳碱 氢溴酸盐
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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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10.963608
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.161239
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LogD (pH = 7.4)
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0.17056054
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Log P
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0.30343464
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Molar Refractivity
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80.9673 cm3
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Polarizability
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32.65876 Å3
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Polar Surface Area
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82.53 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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PATENTS
PATENTS
PubChem Patent
Google Patent