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(1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 340035
Molecular Formular: C20H23N5O2
Molecular Mass: 365.42892
Monoisotopic Mass: 365.185175
SMILES and InChIs

SMILES:
N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
Canonical SMILES:
CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)c1cccnc1
InChI:
InChI=1S/C20H23N5O2/c1-2-8-25-17-6-5-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-4-3-7-21-9-14/h3-4,7,9-11,15,17H,2,5-6,8,12-13H2,1H3/t15-,17+/m0/s1
InChIKey:
PJNLQQIQVJALSW-DOTOQJQBSA-N

Cite this record

CBID:340035 http://www.chembase.cn/molecule-340035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-6-propyl-3-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.0182062  LogD (pH = 7.4) 1.0264155 
Log P 1.0265213  Molar Refractivity 111.6656 cm3
Polarizability 38.932167 Å3 Polar Surface Area 79.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.24  LOG S -3.38 
Polar Surface Area 79.29 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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