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

(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine

ChemBase ID: 370700
Molecular Formular: C21H27N3O2
Molecular Mass: 353.45798
Monoisotopic Mass: 353.21032712
SMILES and InChIs

SMILES:
c1(noc2c1CCCC2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1noc2c1CCCC2
InChI:
InChI=1S/C21H27N3O2/c1-14-8-10-15(11-9-14)17-12-24(13-18(17)23(2)3)21(25)20-16-6-4-5-7-19(16)26-22-20/h8-11,17-18H,4-7,12-13H2,1-3H3/t17-,18+/m0/s1
InChIKey:
GILNXSSGDRMZRR-ZWKOTPCHSA-N

Cite this record

CBID:370700 http://www.chembase.cn/molecule-370700.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine
IUPAC Traditional name
(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine
Synonyms
(3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-pyrrolidinamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18309870 external link Add to cart
Data Source Data ID Price
ChemBridge
18309870 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.42146257  LogD (pH = 7.4) 2.1648335 
Log P 3.331377  Molar Refractivity 103.6518 cm3
Polarizability 38.83851 Å3 Polar Surface Area 49.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.84  LOG S -3.35 
Polar Surface Area 49.58 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