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3-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
470113
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Molecular Formular:
C18H23N5O2
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Molecular Mass:
341.40752
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Monoisotopic Mass:
341.185175
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SMILES and InChIs
SMILES:
N1(C(=O)NC2(C1=O)CCNCC2)CCCc1nc2c(n1C)cccc2
Canonical SMILES:
O=C1NC2(C(=O)N1CCCc1nc3c(n1C)cccc3)CCNCC2
InChI:
InChI=1S/C18H23N5O2/c1-22-14-6-3-2-5-13(14)20-15(22)7-4-12-23-16(24)18(21-17(23)25)8-10-19-11-9-18/h2-3,5-6,19H,4,7-12H2,1H3,(H,21,25)
InChIKey:
VPVBYWPDGLWZPM-UHFFFAOYSA-N
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Cite this record
CBID:470113 http://www.chembase.cn/molecule-470113.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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IUPAC Traditional name
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3-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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3-[3-(1-methyl-1H-benzimidazol-2-yl)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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11.573995
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.9249277
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LogD (pH = 7.4)
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-2.0463243
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Log P
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0.31346112
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Molar Refractivity
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93.3402 cm3
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Polarizability
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37.304375 Å3
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Polar Surface Area
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79.26 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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4
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H Donor
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2
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Log P
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1.66
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LOG S
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-3.11
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Polar Surface Area
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79.26 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