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4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,7,8-trimethylquinoline
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ChemBase ID:
323172
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Molecular Formular:
C20H25N3O
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Molecular Mass:
323.432
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Monoisotopic Mass:
323.19976244
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SMILES and InChIs
SMILES:
C(=O)(c1c2c(nc(c1)C)c(c(cc2)C)C)N1C[C@H]2N[C@@H](CC1)CC2
Canonical SMILES:
Cc1cc(C(=O)N2CC[C@@H]3N[C@H](C2)CC3)c2c(n1)c(C)c(cc2)C
InChI:
InChI=1S/C20H25N3O/c1-12-4-7-17-18(10-13(2)21-19(17)14(12)3)20(24)23-9-8-15-5-6-16(11-23)22-15/h4,7,10,15-16,22H,5-6,8-9,11H2,1-3H3/t15-,16+/m1/s1
InChIKey:
DZCTUTRRIOJLIM-CVEARBPZSA-N
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Cite this record
CBID:323172 http://www.chembase.cn/molecule-323172.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,7,8-trimethylquinoline
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IUPAC Traditional name
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4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,7,8-trimethylquinoline
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Synonyms
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4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-2,7,8-trimethylquinoline
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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)
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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-0.6090587
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LogD (pH = 7.4)
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-0.29417786
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Log P
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2.636469
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Molar Refractivity
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96.0272 cm3
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Polarizability
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38.05659 Å3
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Polar Surface Area
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45.23 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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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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Log P
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2.18
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LOG S
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-3.42
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Polar Surface Area
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45.23 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent