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2-[8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

ChemBase ID: 410030
Molecular Formular: C25H27N5O3S
Molecular Mass: 477.57858
Monoisotopic Mass: 477.18346075
SMILES and InChIs

SMILES:
N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)CC(=O)N
Canonical SMILES:
NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccccc1
InChI:
InChI=1S/C25H27N5O3S/c26-21(31)16-29-23(32)25(30(24(29)33)13-10-18-6-2-1-3-7-18)11-14-28(15-12-25)17-22-27-19-8-4-5-9-20(19)34-22/h1-9H,10-17H2,(H2,26,31)
InChIKey:
JZEIXNXKTXCICM-UHFFFAOYSA-N

Cite this record

CBID:410030 http://www.chembase.cn/molecule-410030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
IUPAC Traditional name
2-[8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
Synonyms
2-[8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

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 15.655878  H Acceptors
H Donor LogD (pH = 5.5) -0.31451508 
LogD (pH = 7.4) 1.3929658  Log P 1.8741255 
Molar Refractivity 128.6151 cm3 Polarizability 51.014973 Å3
Polar Surface Area 99.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.19  LOG S -3.66 
Polar Surface Area 99.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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