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(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(pyridin-3-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
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ChemBase ID:
489205
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Molecular Formular:
C18H26N4O3
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Molecular Mass:
346.42404
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Monoisotopic Mass:
346.20049071
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SMILES and InChIs
SMILES:
C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cnccc1)CCCN1CCOCC1
Canonical SMILES:
O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1cccnc1
InChI:
InChI=1S/C18H26N4O3/c23-18-22(6-2-5-20-7-9-24-10-8-20)16-13-21(14-17(16)25-18)12-15-3-1-4-19-11-15/h1,3-4,11,16-17H,2,5-10,12-14H2/t16-,17+/m0/s1
InChIKey:
DTGPVHLJJFTSQE-DLBZAZTESA-N
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Cite this record
CBID:489205 http://www.chembase.cn/molecule-489205.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(pyridin-3-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
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IUPAC Traditional name
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(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(pyridin-3-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
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Synonyms
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(3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-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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0
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LogD (pH = 5.5)
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-2.1035867
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LogD (pH = 7.4)
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0.06312781
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Log P
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0.19838822
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Molar Refractivity
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93.7191 cm3
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Polarizability
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36.842693 Å3
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Polar Surface Area
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58.14 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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6
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H Donor
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0
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Log P
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-0.2
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LOG S
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-0.56
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Polar Surface Area
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58.14 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