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N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

ChemBase ID: 460295
Molecular Formular: C18H26N2O2
Molecular Mass: 302.41124
Monoisotopic Mass: 302.19942808
SMILES and InChIs

SMILES:
c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)oc(cc1)CN1CCCC1
Canonical SMILES:
O=C(c1ccc(o1)CN1CCCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
InChI:
InChI=1S/C18H26N2O2/c21-18(19-16-8-6-13-4-3-5-15(13)16)17-9-7-14(22-17)12-20-10-1-2-11-20/h7,9,13,15-16H,1-6,8,10-12H2,(H,19,21)/t13-,15-,16-/m0/s1
InChIKey:
JOCFHVSNBISLDQ-BPUTZDHNSA-N

Cite this record

CBID:460295 http://www.chembase.cn/molecule-460295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
IUPAC Traditional name
N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
Synonyms
N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32311970 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.024002  H Acceptors
H Donor LogD (pH = 5.5) -0.009460331 
LogD (pH = 7.4) 1.7408683  Log P 2.3625407 
Molar Refractivity 86.6174 cm3 Polarizability 33.309826 Å3
Polar Surface Area 45.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.57  LOG S -3.6 
Polar Surface Area 45.48 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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