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1-benzyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

ChemBase ID: 398779
Molecular Formular: C25H26N4O2S
Molecular Mass: 446.56454
Monoisotopic Mass: 446.17764709
SMILES and InChIs

SMILES:
N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)Cc1ccccc1)Cc1ncccc1
Canonical SMILES:
O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cscc1
InChI:
InChI=1S/C25H26N4O2S/c30-23-25(10-13-27(14-11-25)16-21-9-15-32-19-21)29(17-20-6-2-1-3-7-20)24(31)28(23)18-22-8-4-5-12-26-22/h1-9,12,15,19H,10-11,13-14,16-18H2
InChIKey:
JZEAHTZHQVYFII-UHFFFAOYSA-N

Cite this record

CBID:398779 http://www.chembase.cn/molecule-398779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
IUPAC Traditional name
1-benzyl-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
Synonyms
1-benzyl-3-(2-pyridinylmethyl)-8-(3-thienylmethyl)-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)
H Acceptors H Donor
LogD (pH = 5.5) 0.16334988  LogD (pH = 7.4) 1.9284493 
Log P 3.0697458  Molar Refractivity 124.5949 cm3
Polarizability 48.16265 Å3 Polar Surface Area 56.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.41  LOG S -4.28 
Polar Surface Area 56.75 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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