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20-(cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraene
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ChemBase ID:
126401
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Molecular Formular:
C22H28N2
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Molecular Mass:
320.47112
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Monoisotopic Mass:
320.22524891
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SMILES and InChIs
SMILES:
c12c(c3ccccc3[nH]1)CC1N(CC3CC3)CCC32C1CCCC3
Canonical SMILES:
C1CCC23C(C1)C(Cc1c3[nH]c3c1cccc3)N(CC2)CC1CC1
InChI:
InChI=1S/C22H28N2/c1-2-7-19-16(5-1)17-13-20-18-6-3-4-10-22(18,21(17)23-19)11-12-24(20)14-15-8-9-15/h1-2,5,7,15,18,20,23H,3-4,6,8-14H2
InChIKey:
MMGJNINGVUMRFI-UHFFFAOYSA-N
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Cite this record
CBID:126401 http://www.chembase.cn/molecule-126401.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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20-(cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraene
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IUPAC Traditional name
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20-(cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraene
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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16.728165
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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1.0421637
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LogD (pH = 7.4)
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2.2461824
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Log P
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4.450786
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Molar Refractivity
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99.006 cm3
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Polarizability
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39.86066 Å3
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Polar Surface Area
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19.03 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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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent