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168899-60-3 molecular structure
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(3S,4aS,8aS)-N-tert-butyl-decahydroisoquinoline-3-carboxamide

ChemBase ID: 68402
Molecular Formular: C14H26N2O
Molecular Mass: 238.36904
Monoisotopic Mass: 238.20451346
SMILES and InChIs

SMILES:
C1N[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NC(C)(C)C
Canonical SMILES:
O=C([C@H]1NC[C@@H]2[C@H](C1)CCCC2)NC(C)(C)C
InChI:
InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
InChIKey:
UPZBXVBPICTBDP-TUAOUCFPSA-N

Cite this record

CBID:68402 http://www.chembase.cn/molecule-68402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aS,8aS)-N-tert-butyl-decahydroisoquinoline-3-carboxamide
IUPAC Traditional name
(3S,4aS,8aS)-N-tert-butyl-decahydroisoquinoline-3-carboxamide
Synonyms
(3S,4AS,8aS)-N-(tert-Butyl)decahydroisoquinoline-3-carboxamide
[3S-(3α,4aβ,8aβ)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide
(3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-3-isoquinolinecarboxamide
(S,S,S)-N-tert-Butyldecahydroisoquinoline-3-carboxamide
(3S,4aS,8aS)-Decahydro-N-t-butyl-3-isoquinolinecarboxamide
N-(tert-butyl)decahydroisoquinoline-3-carboxamide
[3S-(3α,4aβ,8aβ)]-N-(叔丁基)十氢-3-异喹啉甲酰胺
CAS Number
168899-60-3
136465-81-1
MDL Number
MFCD01313226
PubChem SID
162034133
24870541
PubChem CID
454736

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.833718  H Acceptors
H Donor LogD (pH = 5.5) -1.1776088 
LogD (pH = 7.4) 0.23290724  Log P 1.8955237 
Molar Refractivity 69.6098 cm3 Polarizability 27.793371 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
109-111°C expand Show data source
112-115 °C(lit.) expand Show data source
Optical Rotation
[α]22/D -71°, c = 1 in methanol expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H26N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 468916 external link
Packaging
1, 5 g in glass bottle
Application
Fragment present in various HIV-1 protease inhibitors currently in clinical trials for AIDS treatment.1,2
Toronto Research Chemicals - D211100 external link
Intermediate in the production of HIV protease inhibitors

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhou, L, et al.: Chem. Pharm. Bull., 56, 1147 (2008)
  • • Cunico, W., et al.: Lett. Drug Des. Discov., 5, 178 (2008)
  • • Righi, G., et al.: Bioorg. Med. Chem., 16, 902 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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