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

(3S,4S)-4-cyclopropyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 410389
Molecular Formular: C17H25N3O3
Molecular Mass: 319.3987
Monoisotopic Mass: 319.18959168
SMILES and InChIs

SMILES:
n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C)C
Canonical SMILES:
O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1c(C)nn(c1C)C
InChI:
InChI=1S/C17H25N3O3/c1-10-13(11(2)19(3)18-10)6-7-16(21)20-8-14(12-4-5-12)15(9-20)17(22)23/h12,14-15H,4-9H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
InChIKey:
XDWYCFBSOBRAPM-LSDHHAIUSA-N

Cite this record

CBID:410389 http://www.chembase.cn/molecule-410389.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-cyclopropyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4S)-4-cyclopropyl-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4S*)-4-cyclopropyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinecarboxylic acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 24392225 external link Add to cart
Data Source Data ID Price
ChemBridge
24392225 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 3.982681  H Acceptors
H Donor LogD (pH = 5.5) -0.7454524 
LogD (pH = 7.4) -2.346525  Log P 0.43956262 
Molar Refractivity 97.6727 cm3 Polarizability 32.984367 Å3
Polar Surface Area 75.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.28  LOG S -2.62 
Polar Surface Area 75.43 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