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(4aR,8aS)-1-(3-hydroxypropyl)-6-[(3-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
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ChemBase ID:
323175
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Molecular Formular:
C19H28N2O3
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Molecular Mass:
332.43722
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Monoisotopic Mass:
332.20999277
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SMILES and InChIs
SMILES:
N1([C@@H]2[C@@H](CN(CC2)Cc2cc(OC)ccc2)CCC1=O)CCCO
Canonical SMILES:
OCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccc(c1)OC
InChI:
InChI=1S/C19H28N2O3/c1-24-17-5-2-4-15(12-17)13-20-10-8-18-16(14-20)6-7-19(23)21(18)9-3-11-22/h2,4-5,12,16,18,22H,3,6-11,13-14H2,1H3/t16-,18+/m1/s1
InChIKey:
SDSAIYTZKYNBOM-AEFFLSMTSA-N
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Cite this record
CBID:323175 http://www.chembase.cn/molecule-323175.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aR,8aS)-1-(3-hydroxypropyl)-6-[(3-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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(4aR,8aS)-1-(3-hydroxypropyl)-6-[(3-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
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Synonyms
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(4aR*,8aS*)-1-(3-hydroxypropyl)-6-(3-methoxybenzyl)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)
Acid pKa
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15.932507
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.3706937
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LogD (pH = 7.4)
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-0.6642705
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Log P
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0.65209436
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Molar Refractivity
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94.584 cm3
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Polarizability
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36.837914 Å3
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Polar Surface Area
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53.01 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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1
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Log P
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1.31
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LOG S
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-1.63
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Polar Surface Area
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53.01 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent