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ethyl 4-{6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

ChemBase ID: 420219
Molecular Formular: C26H32N4O4S
Molecular Mass: 496.62168
Monoisotopic Mass: 496.21442652
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(C(=O)Cc1nc(sc1)c1ccccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
Canonical SMILES:
CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)Cc1csc(n1)c1ccccc1
InChI:
InChI=1S/C26H32N4O4S/c1-2-34-25(33)30-14-12-29(13-15-30)24(32)21-17-26(21)8-10-28(11-9-26)22(31)16-20-18-35-23(27-20)19-6-4-3-5-7-19/h3-7,18,21H,2,8-17H2,1H3
InChIKey:
NHEBCPIMKOALJP-UHFFFAOYSA-N

Cite this record

CBID:420219 http://www.chembase.cn/molecule-420219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
IUPAC Traditional name
ethyl 4-{6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
Synonyms
ethyl 4-({6-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

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) 2.20764  LogD (pH = 7.4) 2.2077885 
Log P 2.2077904  Molar Refractivity 142.8317 cm3
Polarizability 51.848423 Å3 Polar Surface Area 83.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.63  LOG S -5.39 
Polar Surface Area 83.05 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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