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[(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
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ChemBase ID:
305533
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Molecular Formular:
C19H24N2O2
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Molecular Mass:
312.40606
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Monoisotopic Mass:
312.18377802
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)[C@H]([C@@H]3C)CO)CO
Canonical SMILES:
OCC1[C@@H]2C[C@@H]3N([C@H]1Cc1c3[nH]c3c1cccc3)[C@H]([C@@H]2CO)C
InChI:
InChI=1S/C19H24N2O2/c1-10-14(8-22)12-6-18-19-13(7-17(21(10)18)15(12)9-23)11-4-2-3-5-16(11)20-19/h2-5,10,12,14-15,17-18,20,22-23H,6-9H2,1H3/t10-,12+,14-,15?,17-,18-/m0/s1
InChIKey:
PBLXNPSLWYWTKM-ABFAVRDBSA-N
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Cite this record
CBID:305533 http://www.chembase.cn/molecule-305533.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
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IUPAC Traditional name
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[(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
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Synonyms
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19(S),20(R)-Dihydroperaksine
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Dihydroperaksine
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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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15.086636
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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-0.7652796
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LogD (pH = 7.4)
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0.82051617
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Log P
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1.1129576
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Molar Refractivity
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90.1955 cm3
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Polarizability
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36.29879 Å3
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Polar Surface Area
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59.49 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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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent