Home > Compound List > Compound details
 molecular structure
click picture or here to close

methyl 2-chloro-5-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carbonyl}amino)benzoate

ChemBase ID: 360121
Molecular Formular: C16H17ClN2O6
Molecular Mass: 368.76898
Monoisotopic Mass: 368.07751395
SMILES and InChIs

SMILES:
C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1cc(C(=O)OC)c(cc1)Cl
Canonical SMILES:
COC(=O)c1cc(ccc1Cl)NC(=O)N1CCC2(CC1)COC(=O)O2
InChI:
InChI=1S/C16H17ClN2O6/c1-23-13(20)11-8-10(2-3-12(11)17)18-14(21)19-6-4-16(5-7-19)9-24-15(22)25-16/h2-3,8H,4-7,9H2,1H3,(H,18,21)
InChIKey:
SCMQWEAAJYGQMN-UHFFFAOYSA-N

Cite this record

CBID:360121 http://www.chembase.cn/molecule-360121.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-5-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carbonyl}amino)benzoate
IUPAC Traditional name
methyl 2-chloro-5-{2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carbonylamino}benzoate
Synonyms
methyl 2-chloro-5-{[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)carbonyl]amino}benzoate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 16763400 external link Add to cart
Data Source Data ID Price
ChemBridge
16763400 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.046129  H Acceptors
H Donor LogD (pH = 5.5) 2.0630043 
LogD (pH = 7.4) 2.0630033  Log P 2.0630043 
Molar Refractivity 88.6412 cm3 Polarizability 33.917797 Å3
Polar Surface Area 94.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.56  LOG S -3.22 
Polar Surface Area 94.17 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle