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6-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
341683
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Molecular Formular:
C18H28N4O4
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Molecular Mass:
364.43932
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Monoisotopic Mass:
364.2110554
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SMILES and InChIs
SMILES:
[nH]1c(=O)[nH]c(cc1=O)CN1CC2(CN(C(=O)CC2)CCCOC)CCC1
Canonical SMILES:
COCCCN1CC2(CCCN(C2)Cc2cc(=O)[nH]c(=O)[nH]2)CCC1=O
InChI:
InChI=1S/C18H28N4O4/c1-26-9-3-8-22-13-18(6-4-16(22)24)5-2-7-21(12-18)11-14-10-15(23)20-17(25)19-14/h10H,2-9,11-13H2,1H3,(H2,19,20,23,25)
InChIKey:
PXZJHFLOKHZSDQ-UHFFFAOYSA-N
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Cite this record
CBID:341683 http://www.chembase.cn/molecule-341683.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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6-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
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Synonyms
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6-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-2,4(1H,3H)-pyrimidinedione
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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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9.693179
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-3.0004766
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LogD (pH = 7.4)
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-1.3375578
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Log P
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-0.9379467
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Molar Refractivity
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97.9759 cm3
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Polarizability
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37.361782 Å3
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Polar Surface Area
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90.98 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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2
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Log P
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0.52
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LOG S
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-2.3
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Polar Surface Area
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98.5 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