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8-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
322259
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Molecular Formular:
C28H38N4O4
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Molecular Mass:
494.62572
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Monoisotopic Mass:
494.28930572
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)OC)CCC(C)C)CCCc1ccncc1
Canonical SMILES:
COc1cc(ccc1O)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCCc1ccncc1
InChI:
InChI=1S/C28H38N4O4/c1-21(2)10-16-32-27(35)31(15-4-5-22-8-13-29-14-9-22)26(34)28(32)11-17-30(18-12-28)20-23-6-7-24(33)25(19-23)36-3/h6-9,13-14,19,21,33H,4-5,10-12,15-18,20H2,1-3H3
InChIKey:
KPMCRQCJEYFOEG-UHFFFAOYSA-N
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Cite this record
CBID:322259 http://www.chembase.cn/molecule-322259.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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IUPAC Traditional name
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8-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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8-(4-hydroxy-3-methoxybenzyl)-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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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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9.93826
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.6045866
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LogD (pH = 7.4)
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2.4922957
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Log P
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3.2524984
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Molar Refractivity
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139.621 cm3
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Polarizability
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54.09704 Å3
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Polar Surface Area
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86.21 Å2
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Rotatable Bonds
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10
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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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1
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Log P
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2.97
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LOG S
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-5.3
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Polar Surface Area
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86.21 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent