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

N-[(3S,4R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

ChemBase ID: 866238
Molecular Formular: C17H24N2O5S
Molecular Mass: 368.44786
Monoisotopic Mass: 368.14059288
SMILES and InChIs

SMILES:
S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2cc3c(OCO3)cc2)C1)C(C)C)C
Canonical SMILES:
CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C17H24N2O5S/c1-11(2)13-8-19(9-14(13)18-25(3,21)22)17(20)7-12-4-5-15-16(6-12)24-10-23-15/h4-6,11,13-14,18H,7-10H2,1-3H3/t13-,14+/m0/s1
InChIKey:
AHKSLWBFKWPKLW-UONOGXRCSA-N

Cite this record

CBID:866238 http://www.chembase.cn/molecule-866238.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S,4R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
IUPAC Traditional name
N-[(3S,4R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
Synonyms
N-[(3S*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66821555 external link Add to cart
Data Source Data ID Price
ChemBridge
66821555 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 10.402432  H Acceptors
H Donor LogD (pH = 5.5) 0.550647 
LogD (pH = 7.4) 0.5502695  Log P 0.5506519 
Molar Refractivity 91.8753 cm3 Polarizability 37.06788 Å3
Polar Surface Area 84.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.6  LOG S -3.25 
Polar Surface Area 84.94 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