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(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one
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ChemBase ID:
323212
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Molecular Formular:
C21H31N3O3
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Molecular Mass:
373.48914
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Monoisotopic Mass:
373.23654187
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SMILES and InChIs
SMILES:
N1([C@@H]2[C@@H](CN(C(=O)c3cc(OC)ccc3)CC2)CCC1=O)CCCN(C)C
Canonical SMILES:
COc1cccc(c1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCCN(C)C
InChI:
InChI=1S/C21H31N3O3/c1-22(2)11-5-12-24-19-10-13-23(15-17(19)8-9-20(24)25)21(26)16-6-4-7-18(14-16)27-3/h4,6-7,14,17,19H,5,8-13,15H2,1-3H3/t17-,19+/m1/s1
InChIKey:
XYOKRJILUGRATQ-MJGOQNOKSA-N
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Cite this record
CBID:323212 http://www.chembase.cn/molecule-323212.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(3-methoxybenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
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Synonyms
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(4aR*,8aS*)-1-[3-(dimethylamino)propyl]-6-(3-methoxybenzoyl)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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4
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H Donor
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0
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LogD (pH = 5.5)
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-2.6062837
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LogD (pH = 7.4)
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-1.1748365
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Log P
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0.71743655
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Molar Refractivity
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106.6399 cm3
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Polarizability
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40.898674 Å3
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Polar Surface Area
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53.09 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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4
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H Donor
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0
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Log P
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1.21
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LOG S
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-0.95
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Polar Surface Area
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53.09 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent