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(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 470618
Molecular Formular: C18H27N5O2
Molecular Mass: 345.43928
Monoisotopic Mass: 345.21647513
SMILES and InChIs

SMILES:
N1([C@H]2[C@H](CN(C(=O)CCc3nccnc3)CC2)CCC1=O)CCNC
Canonical SMILES:
CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnccn1
InChI:
InChI=1S/C18H27N5O2/c1-19-9-11-23-16-6-10-22(13-14(16)2-4-18(23)25)17(24)5-3-15-12-20-7-8-21-15/h7-8,12,14,16,19H,2-6,9-11,13H2,1H3/t14-,16+/m0/s1
InChIKey:
LNNCCCSFUDNBIL-GOEBONIOSA-N

Cite this record

CBID:470618 http://www.chembase.cn/molecule-470618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyrazin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(3-pyrazin-2-ylpropanoyl)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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -4.8853164  LogD (pH = 7.4) -3.833974 
Log P -1.7045947  Molar Refractivity 93.9314 cm3
Polarizability 36.818607 Å3 Polar Surface Area 78.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.79  LOG S -2.35 
Polar Surface Area 78.43 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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