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1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
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ChemBase ID:
320202
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Molecular Formular:
C22H28N4O2
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Molecular Mass:
380.48332
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Monoisotopic Mass:
380.22122616
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SMILES and InChIs
SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)Cn1nccc1C
Canonical SMILES:
COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1nccc1C
InChI:
InChI=1S/C22H28N4O2/c1-15-7-10-23-26(15)14-20(27)25-13-18(17-5-3-4-6-19(17)28-2)22-21(25)16-8-11-24(22)12-9-16/h3-7,10,16,18,21-22H,8-9,11-14H2,1-2H3/t18-,21+,22+/m0/s1
InChIKey:
GJNOGEVWTJUQTC-VLCRHTCISA-N
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Cite this record
CBID:320202 http://www.chembase.cn/molecule-320202.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
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IUPAC Traditional name
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1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(5-methylpyrazol-1-yl)ethanone
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Synonyms
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(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.9345217
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LogD (pH = 7.4)
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0.8255923
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Log P
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1.4983672
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Molar Refractivity
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119.3228 cm3
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Polarizability
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41.814648 Å3
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Polar Surface Area
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50.6 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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4
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H Donor
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0
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Log P
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2.71
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LOG S
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-4.29
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Polar Surface Area
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50.6 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