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(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 470193
Molecular Formular: C21H30N4O2
Molecular Mass: 370.4885
Monoisotopic Mass: 370.23687622
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC3=CCCCC3)CC2)cn(nc1)C
Canonical SMILES:
O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1cnn(c1)C
InChI:
InChI=1S/C21H30N4O2/c1-23-14-18(13-22-23)21(27)24-11-10-19-17(15-24)7-8-20(26)25(19)12-9-16-5-3-2-4-6-16/h5,13-14,17,19H,2-4,6-12,15H2,1H3/t17-,19+/m0/s1
InChIKey:
QZRXQUHIENPVEA-PKOBYXMFSA-N

Cite this record

CBID:470193 http://www.chembase.cn/molecule-470193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-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) 1.2996681  LogD (pH = 7.4) 1.2996821 
Log P 1.2996824  Molar Refractivity 117.4686 cm3
Polarizability 39.991978 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.82  LOG S -3.46 
Polar Surface Area 58.44 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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