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(3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

ChemBase ID: 340482
Molecular Formular: C18H18N4O
Molecular Mass: 306.36172
Monoisotopic Mass: 306.14806122
SMILES and InChIs

SMILES:
N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@@H]2[C@H](C1)CC=CC2
Canonical SMILES:
O=C(c1cnc(nc1)c1cccnc1)N1C[C@@H]2[C@H](C1)CC=CC2
InChI:
InChI=1S/C18H18N4O/c23-18(22-11-14-4-1-2-5-15(14)12-22)16-9-20-17(21-10-16)13-6-3-7-19-8-13/h1-3,6-10,14-15H,4-5,11-12H2/t14-,15+
InChIKey:
LOALHKRIZUVYOS-GASCZTMLSA-N

Cite this record

CBID:340482 http://www.chembase.cn/molecule-340482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
IUPAC Traditional name
(3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
Synonyms
(3aR*,7aS*)-2-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13882659 external link Add to cart
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) 1.6133069  LogD (pH = 7.4) 1.621516 
Log P 1.621622  Molar Refractivity 99.8489 cm3
Polarizability 33.790676 Å3 Polar Surface Area 58.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.17  LOG S -2.43 
Polar Surface Area 58.98 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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