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(1S,5R)-6-(1H-indole-6-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
470647
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Molecular Formular:
C22H22N4O2
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Molecular Mass:
374.43568
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Monoisotopic Mass:
374.17427596
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1ccc2c(c1)[nH]cc2
InChI:
InChI=1S/C22H22N4O2/c27-21(17-6-5-16-8-10-24-20(16)11-17)26-13-15-4-7-18(26)14-25(12-15)22(28)19-3-1-2-9-23-19/h1-3,5-6,8-11,15,18,24H,4,7,12-14H2/t15-,18+/m0/s1
InChIKey:
WPEMOGADXGYTGR-MAUKXSAKSA-N
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Cite this record
CBID:470647 http://www.chembase.cn/molecule-470647.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-(1H-indole-6-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-6-(1H-indole-6-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-6-(1H-indol-6-ylcarbonyl)-3-(2-pyridinylcarbonyl)-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)
Acid pKa
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15.052591
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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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LogD (pH = 5.5)
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2.036437
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LogD (pH = 7.4)
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2.0364525
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Log P
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2.0364525
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Molar Refractivity
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106.3006 cm3
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Polarizability
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41.332207 Å3
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Polar Surface Area
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69.3 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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3
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H Donor
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1
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Log P
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0.29
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LOG S
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-3.49
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Polar Surface Area
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69.3 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