-
(1S,3R,5S)-2-[(2S)-2-amino-2-[(1r,3R,5S,7S)-3,5-dihydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
-
ChemBase ID:
171296
-
Molecular Formular:
C18H25N3O3
-
Molecular Mass:
331.4094
-
Monoisotopic Mass:
331.18959168
-
SMILES and InChIs
SMILES:
N1(C(=O)[C@@H](N)[C@@]23C[C@H]4C[C@@](C2)(C[C@@](C3)(C4)O)O)[C@H](C[C@H]2[C@@H]1C2)C#N
Canonical SMILES:
N#C[C@H]1C[C@H]2[C@@H](N1C(=O)[C@H]([C@]13C[C@H]4C[C@@](C3)(C[C@@](C1)(C4)O)O)N)C2
InChI:
InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10-,11-,12-,13+,14-,16-,17+,18-/m1/s1
InChIKey:
GAWUJFVQGSLSSZ-KWSKYRASSA-N
-
Cite this record
CBID:171296 http://www.chembase.cn/molecule-171296.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,3R,5S)-2-[(2S)-2-amino-2-[(1r,3R,5S,7S)-3,5-dihydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
|
|
|
IUPAC Traditional name
|
(1S,3R,5S)-2-[(2S)-2-amino-2-[(1r,3R,5S,7S)-3,5-dihydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
|
|
|
Synonyms
|
(1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-2-Azabicyclo[3.1.0]hexane-3-carbonitrile
|
BMS 510849
|
Hydroxy Saxagliptin
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.357703
|
H Acceptors
|
5
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-3.5188432
|
LogD (pH = 7.4)
|
-1.8764465
|
Log P
|
-1.4675356
|
Molar Refractivity
|
85.6298 cm3
|
Polarizability
|
34.104446 Å3
|
Polar Surface Area
|
110.58 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Patel, C. et al.: J. Clinic. Pharmacol., 50, 1211 (2010)
- • Feng, J., et al.: J. Med. Chem., 50, 2297 (2010)
- • :Rosenstock, J., et al.: Diabetes Obes. Metab., 10, 376 (2010)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent