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dimethyl[(5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]amine
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ChemBase ID:
460054
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Molecular Formular:
C20H31N5S
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Molecular Mass:
373.55864
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Monoisotopic Mass:
373.23001702
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SMILES and InChIs
SMILES:
N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1scc(c1)CN(C)C
Canonical SMILES:
CN(Cc1csc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
InChI:
InChI=1S/C20H31N5S/c1-15-20(22-14-21-15)12-24-8-16-4-5-18(10-24)25(9-16)11-19-6-17(13-26-19)7-23(2)3/h6,13-14,16,18H,4-5,7-12H2,1-3H3,(H,21,22)/t16-,18+/m0/s1
InChIKey:
PERKLQGWYLDUAA-FUHWJXTLSA-N
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Cite this record
CBID:460054 http://www.chembase.cn/molecule-460054.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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dimethyl[(5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]amine
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IUPAC Traditional name
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dimethyl[(5-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]amine
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Synonyms
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N,N-dimethyl-1-[5-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-3-thienyl]methanamine
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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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14.055658
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-4.8162055
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LogD (pH = 7.4)
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-0.62949574
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Log P
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1.8435009
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Molar Refractivity
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109.9412 cm3
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Polarizability
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42.367928 Å3
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Polar Surface Area
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38.4 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.09
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LOG S
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-1.85
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Polar Surface Area
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38.4 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent