-
(3aS,6aS)-2-(ethanesulfonyl)-5-(3-fluoropyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
-
ChemBase ID:
470184
-
Molecular Formular:
C14H18FN3O4S
-
Molecular Mass:
343.3738232
-
Monoisotopic Mass:
343.10020529
-
SMILES and InChIs
SMILES:
[C@]12([C@@H](CN(C1)c1c(F)cncc1)CN(S(=O)(=O)CC)C2)C(=O)O
Canonical SMILES:
CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ccncc1F)C(=O)O
InChI:
InChI=1S/C14H18FN3O4S/c1-2-23(21,22)18-7-10-6-17(8-14(10,9-18)13(19)20)12-3-4-16-5-11(12)15/h3-5,10H,2,6-9H2,1H3,(H,19,20)/t10-,14-/m0/s1
InChIKey:
XERRLTWGLJDUPG-HZMBPMFUSA-N
-
Cite this record
CBID:470184 http://www.chembase.cn/molecule-470184.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3aS,6aS)-2-(ethanesulfonyl)-5-(3-fluoropyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
|
|
|
IUPAC Traditional name
|
(3aS,6aS)-2-(ethanesulfonyl)-5-(3-fluoropyridin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
|
|
|
Synonyms
|
(3aS*,6aS*)-2-(ethylsulfonyl)-5-(3-fluoro-4-pyridinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Molar Refractivity
|
80.9603 cm3
|
Polarizability
|
31.396826 Å3
|
Polar Surface Area
|
90.81 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
Acid pKa
|
3.662802
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.7574276
|
LogD (pH = 7.4)
|
-2.7548268
|
Log P
|
-1.7125984
|
Polar Surface Area
|
90.81 Å2
|
Rotatable Bonds
|
3
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
0.76
|
LOG S
|
-1.96
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent