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methyl 6-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
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ChemBase ID:
340659
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Molecular Formular:
C20H22N4O3
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Molecular Mass:
366.41368
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Monoisotopic Mass:
366.16919058
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SMILES and InChIs
SMILES:
C1(=O)NC2(CC1c1ccccc1)CCN(c1cc(C(=O)OC)ncn1)CC2
Canonical SMILES:
COC(=O)c1ncnc(c1)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
InChI:
InChI=1S/C20H22N4O3/c1-27-19(26)16-11-17(22-13-21-16)24-9-7-20(8-10-24)12-15(18(25)23-20)14-5-3-2-4-6-14/h2-6,11,13,15H,7-10,12H2,1H3,(H,23,25)
InChIKey:
DPNGBAPEUUGINB-UHFFFAOYSA-N
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Cite this record
CBID:340659 http://www.chembase.cn/molecule-340659.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 6-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
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IUPAC Traditional name
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methyl 6-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
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Synonyms
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methyl 6-(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-4-pyrimidinecarboxylate
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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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13.466807
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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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LogD (pH = 5.5)
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1.7987787
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LogD (pH = 7.4)
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1.7991455
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Log P
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1.7991505
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Molar Refractivity
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101.3977 cm3
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Polarizability
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38.202366 Å3
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Polar Surface Area
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84.42 Å2
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Rotatable Bonds
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4
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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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0.61
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LOG S
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-2.39
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Polar Surface Area
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84.42 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