-
{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-yl]sulfamoyl}dimethylamine hydrochloride
-
ChemBase ID:
131207
-
Molecular Formular:
C18H27ClN4O2S
-
Molecular Mass:
398.95058
-
Monoisotopic Mass:
398.1543248
-
SMILES and InChIs
SMILES:
Cn1cc2c3c1cccc3[C@H]1C[C@@H](CN([C@@H]1C2)C)NS(=O)(=O)N(C)C.Cl
Canonical SMILES:
CN1C[C@H](C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C)NS(=O)(=O)N(C)C.Cl
InChI:
InChI=1S/C18H26N4O2S.ClH/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13;/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3;1H/t13-,15+,17+;/m0./s1
InChIKey:
HANSYUJEPWNHIM-IVMONYBCSA-N
-
Cite this record
CBID:131207 http://www.chembase.cn/molecule-131207.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-yl]sulfamoyl}dimethylamine hydrochloride
|
|
|
IUPAC Traditional name
|
{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-yl]sulfamoyl}dimethylamine hydrochloride
|
|
|
Synonyms
|
Mesulergine hydrochloride
|
CU 32-085 盐酸盐
|
N′-[(8α)-1,6-Dimethylergolin-8-yl]-N,N-dimethylsulfamide 盐酸盐
|
美舒麦角 盐酸盐
|
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.121678
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-0.3320363
|
LogD (pH = 7.4)
|
0.96454686
|
Log P
|
1.0848038
|
Molar Refractivity
|
100.2916 cm3
|
Polarizability
|
40.68767 Å3
|
Polar Surface Area
|
57.58 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent