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

4-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

ChemBase ID: 322682
Molecular Formular: C24H33N3O3
Molecular Mass: 411.53712
Monoisotopic Mass: 411.25219193
SMILES and InChIs

SMILES:
C12([C@H]([C@H](N3CC(=O)NCC3)c3c1cccc3)O)CCN(C(=O)CC1CCCC1)CC2
Canonical SMILES:
O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CC1CCCC1
InChI:
InChI=1S/C24H33N3O3/c28-20-16-27(14-11-25-20)22-18-7-3-4-8-19(18)24(23(22)30)9-12-26(13-10-24)21(29)15-17-5-1-2-6-17/h3-4,7-8,17,22-23,30H,1-2,5-6,9-16H2,(H,25,28)/t22-,23+/m1/s1
InChIKey:
LBHNEJYTTYFXLM-PKTZIBPZSA-N

Cite this record

CBID:322682 http://www.chembase.cn/molecule-322682.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
IUPAC Traditional name
4-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
Synonyms
4-[(2R*,3R*)-1'-(cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-piperazinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11326528 external link Add to cart
Data Source Data ID Price
ChemBridge
11326528 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 13.749879  H Acceptors
H Donor LogD (pH = 5.5) 0.07696752 
LogD (pH = 7.4) 1.1182092  Log P 1.1776618 
Molar Refractivity 115.2196 cm3 Polarizability 45.119976 Å3
Polar Surface Area 72.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.46  LOG S -3.45 
Polar Surface Area 72.88 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