-
(3aR,6aR)-2-(dimethylsulfamoyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
-
ChemBase ID:
320713
-
Molecular Formular:
C15H22N4O4S
-
Molecular Mass:
354.42458
-
Monoisotopic Mass:
354.1361762
-
SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)Cc1cnccc1)C(=O)O)N(C)C
Canonical SMILES:
OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)N(C)C)Cc1cccnc1
InChI:
InChI=1S/C15H22N4O4S/c1-17(2)24(22,23)19-9-13-8-18(7-12-4-3-5-16-6-12)10-15(13,11-19)14(20)21/h3-6,13H,7-11H2,1-2H3,(H,20,21)/t13-,15-/m1/s1
InChIKey:
KTMVEMSKWVLBKT-UKRRQHHQSA-N
-
Cite this record
CBID:320713 http://www.chembase.cn/molecule-320713.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3aR,6aR)-2-(dimethylsulfamoyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
|
|
|
IUPAC Traditional name
|
(3aR,6aR)-2-(dimethylsulfamoyl)-5-(pyridin-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
|
|
|
Synonyms
|
(3aR*,6aR*)-2-[(dimethylamino)sulfonyl]-5-(3-pyridinylmethyl)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)
Acid pKa
|
2.632503
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-4.0615807
|
LogD (pH = 7.4)
|
-4.111333
|
Log P
|
-4.0617456
|
Molar Refractivity
|
88.5537 cm3
|
Polarizability
|
35.339165 Å3
|
Polar Surface Area
|
94.05 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
-1.57
|
LOG S
|
-2.52
|
Polar Surface Area
|
94.05 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent