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(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
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ChemBase ID:
166660
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Molecular Formular:
C16H20N2S
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Molecular Mass:
272.4084
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Monoisotopic Mass:
272.13471965
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SMILES and InChIs
SMILES:
C1[C@H]2[C@H](NC[C@@H]1CSC)Cc1c3c2cccc3[nH]c1
Canonical SMILES:
CSC[C@H]1CN[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
InChI:
InChI=1S/C16H20N2S/c1-19-9-10-5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)17-7-10/h2-4,8,10,13,15,17-18H,5-7,9H2,1H3/t10-,13-,15-/m1/s1
InChIKey:
BHDLEAVQICQCHC-WDBKCZKBSA-N
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Cite this record
CBID:166660 http://www.chembase.cn/molecule-166660.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
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IUPAC Traditional name
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(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
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Synonyms
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(8β)-8-[(methylthio)methyl]ergoline, 6-Norpergolide
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N-Despropyl Pergolide
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.353998
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H Acceptors
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1
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H Donor
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2
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LogD (pH = 5.5)
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-0.26517966
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LogD (pH = 7.4)
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0.2754245
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Log P
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2.9629116
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Molar Refractivity
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82.4494 cm3
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Polarizability
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33.30667 Å3
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Polar Surface Area
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27.82 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
TRC
Toronto Research Chemicals -
D297310
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A metabolite of Pergolide, a dopaminergic agonist that also decrease plasma prolactin concentrations. An antiparkinsonian agent. |
PATENTS
PATENTS
PubChem Patent
Google Patent