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

(2S,4S)-4-amino-N,N-diethyl-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)pyrrolidine-2-carboxamide

ChemBase ID: 340248
Molecular Formular: C18H25N5O2
Molecular Mass: 343.4234
Monoisotopic Mass: 343.20082507
SMILES and InChIs

SMILES:
N1(C(=O)c2c3nc([nH]c3ccc2)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
Canonical SMILES:
CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc2c1nc([nH]2)C)N)CC
InChI:
InChI=1S/C18H25N5O2/c1-4-22(5-2)18(25)15-9-12(19)10-23(15)17(24)13-7-6-8-14-16(13)21-11(3)20-14/h6-8,12,15H,4-5,9-10,19H2,1-3H3,(H,20,21)/t12-,15-/m0/s1
InChIKey:
JYMQWMBIVJUECM-WFASDCNBSA-N

Cite this record

CBID:340248 http://www.chembase.cn/molecule-340248.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-4-amino-N,N-diethyl-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-4-amino-N,N-diethyl-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)pyrrolidine-2-carboxamide
Synonyms
(2S,4S)-4-amino-N,N-diethyl-1-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]pyrrolidine-2-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13845377 external link Add to cart
Data Source Data ID Price
ChemBridge
13845377 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 11.498604  H Acceptors
H Donor LogD (pH = 5.5) -3.256486 
LogD (pH = 7.4) -1.8649664  Log P -0.12425576 
Molar Refractivity 95.7401 cm3 Polarizability 37.82444 Å3
Polar Surface Area 95.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.02  LOG S -2.14 
Polar Surface Area 95.32 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