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(1S,6R)-N-[(3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
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ChemBase ID:
320021
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Molecular Formular:
C16H23N3O
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Molecular Mass:
273.37332
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Monoisotopic Mass:
273.18411237
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SMILES and InChIs
SMILES:
N1(C(=O)NCc2cc(ccc2)C)[C@@H]2CC[C@H]1CNCC2
Canonical SMILES:
Cc1cccc(c1)CNC(=O)N1[C@H]2CCNC[C@@H]1CC2
InChI:
InChI=1S/C16H23N3O/c1-12-3-2-4-13(9-12)10-18-16(20)19-14-5-6-15(19)11-17-8-7-14/h2-4,9,14-15,17H,5-8,10-11H2,1H3,(H,18,20)/t14-,15+/m1/s1
InChIKey:
OUKVMOOBBNZUMF-CABCVRRESA-N
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Cite this record
CBID:320021 http://www.chembase.cn/molecule-320021.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,6R)-N-[(3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
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IUPAC Traditional name
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(1S,6R)-N-[(3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
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Synonyms
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(1S*,6R*)-N-(3-methylbenzyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
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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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15.445158
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-1.3318064
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LogD (pH = 7.4)
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0.2663582
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Log P
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1.5944518
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Molar Refractivity
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79.9887 cm3
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Polarizability
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31.07752 Å3
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Polar Surface Area
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44.37 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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H Acceptors
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2
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H Donor
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2
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Log P
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2.08
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LOG S
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-2.97
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Polar Surface Area
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44.37 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent