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

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[cyclopentyl(methyl)amino]ethan-1-one

ChemBase ID: 340713
Molecular Formular: C17H30N2O2
Molecular Mass: 294.4323
Monoisotopic Mass: 294.23072821
SMILES and InChIs

SMILES:
N1(C(=O)CN(C2CCCC2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
Canonical SMILES:
CN(C1CCCC1)CC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
InChI:
InChI=1S/C17H30N2O2/c1-13-10-19(12-17(13,21)14-6-5-7-14)16(20)11-18(2)15-8-3-4-9-15/h13-15,21H,3-12H2,1-2H3/t13-,17+/m1/s1
InChIKey:
WHVXNLQXDLFQMW-DYVFJYSZSA-N

Cite this record

CBID:340713 http://www.chembase.cn/molecule-340713.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[cyclopentyl(methyl)amino]ethan-1-one
IUPAC Traditional name
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[cyclopentyl(methyl)amino]ethanone
Synonyms
(3R*,4R*)-3-cyclobutyl-1-(N-cyclopentyl-N-methylglycyl)-4-methyl-3-pyrrolidinol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13917438 external link Add to cart
Data Source Data ID Price
ChemBridge
13917438 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 13.934405  H Acceptors
H Donor LogD (pH = 5.5) -1.2999513 
LogD (pH = 7.4) 0.4562987  Log P 1.5496023 
Molar Refractivity 83.8094 cm3 Polarizability 33.207626 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.04  LOG S -3.09 
Polar Surface Area 43.78 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