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(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
470806
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Molecular Formular:
C24H29N3O
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Molecular Mass:
375.50656
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Monoisotopic Mass:
375.23106256
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SMILES and InChIs
SMILES:
C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)(CC1)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
InChI:
InChI=1S/C24H29N3O/c1-18-4-7-21(8-5-18)24(10-11-24)23(28)27-16-20-6-9-22(27)17-26(15-20)14-19-3-2-12-25-13-19/h2-5,7-8,12-13,20,22H,6,9-11,14-17H2,1H3/t20-,22+/m0/s1
InChIKey:
FMILXFBQPUJQIR-RBBKRZOGSA-N
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Cite this record
CBID:470806 http://www.chembase.cn/molecule-470806.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
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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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0
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LogD (pH = 5.5)
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1.0446696
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LogD (pH = 7.4)
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2.7762015
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Log P
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3.3241062
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Molar Refractivity
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111.6229 cm3
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Polarizability
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43.44585 Å3
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Polar Surface Area
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36.44 Å2
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Rotatable Bonds
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4
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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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0
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Log P
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2.86
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LOG S
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-3.08
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Polar Surface Area
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36.44 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent