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(1S,5R)-3-acetyl-N-(2,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
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ChemBase ID:
450190
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Molecular Formular:
C18H25N3O2
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Molecular Mass:
315.41
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Monoisotopic Mass:
315.19467706
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SMILES and InChIs
SMILES:
N1(C(=O)Nc2c(ccc(c2)C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
Canonical SMILES:
Cc1ccc(c(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
InChI:
InChI=1S/C18H25N3O2/c1-12-4-5-13(2)17(8-12)19-18(23)21-10-15-6-7-16(21)11-20(9-15)14(3)22/h4-5,8,15-16H,6-7,9-11H2,1-3H3,(H,19,23)/t15-,16+/m0/s1
InChIKey:
KUTHRGBZZDSGRH-JKSUJKDBSA-N
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Cite this record
CBID:450190 http://www.chembase.cn/molecule-450190.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-acetyl-N-(2,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
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IUPAC Traditional name
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(1S,5R)-3-acetyl-N-(2,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
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Synonyms
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(1S*,5R*)-3-acetyl-N-(2,5-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-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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13.569792
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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1.9957055
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LogD (pH = 7.4)
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1.9957054
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Log P
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1.9957056
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Molar Refractivity
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91.6162 cm3
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Polarizability
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34.35852 Å3
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Polar Surface Area
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52.65 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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2
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H Donor
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1
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Log P
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1.93
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LOG S
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-3.15
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Polar Surface Area
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52.65 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