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(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
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ChemBase ID:
470618
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Molecular Formular:
C18H27N5O2
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Molecular Mass:
345.43928
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Monoisotopic Mass:
345.21647513
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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
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Cite this record
CBID:470618 http://www.chembase.cn/molecule-470618.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyrazin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
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Synonyms
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(4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(3-pyrazin-2-ylpropanoyl)octahydro-1,6-naphthyridin-2(1H)-one
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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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5
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H Donor
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1
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LogD (pH = 5.5)
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-4.8853164
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LogD (pH = 7.4)
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-3.833974
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Log P
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-1.7045947
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Molar Refractivity
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93.9314 cm3
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Polarizability
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36.818607 Å3
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Polar Surface Area
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78.43 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-0.79
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LOG S
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-2.35
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Polar Surface Area
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78.43 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent