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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

ChemBase ID: 470113
Molecular Formular: C18H23N5O2
Molecular Mass: 341.40752
Monoisotopic Mass: 341.185175
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

Cite this record

CBID:470113 http://www.chembase.cn/molecule-470113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
IUPAC Traditional name
3-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
Synonyms
3-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.573995  H Acceptors
H Donor LogD (pH = 5.5) -2.9249277 
LogD (pH = 7.4) -2.0463243  Log P 0.31346112 
Molar Refractivity 93.3402 cm3 Polarizability 37.304375 Å3
Polar Surface Area 79.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.66  LOG S -3.11 
Polar Surface Area 79.26 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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