-
3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(propan-2-yl)phenyl]urea
-
ChemBase ID:
323008
-
Molecular Formular:
C21H30N4O3
-
Molecular Mass:
386.4879
-
Monoisotopic Mass:
386.23179084
-
SMILES and InChIs
SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)[C@H](CC)C
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)C
InChI:
InChI=1S/C21H30N4O3/c1-5-13(4)18-20(27)25-11-16(10-17(25)19(26)24-18)23-21(28)22-15-8-6-14(7-9-15)12(2)3/h6-9,12-13,16-18H,5,10-11H2,1-4H3,(H,24,26)(H2,22,23,28)/t13-,16-,17-,18-/m0/s1
InChIKey:
CXEUJXUAZJFIJF-MGHWNKPDSA-N
-
Cite this record
CBID:323008 http://www.chembase.cn/molecule-323008.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(propan-2-yl)phenyl]urea
|
|
|
IUPAC Traditional name
|
3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-isopropylphenyl)urea
|
|
|
Synonyms
|
N-(4-isopropylphenyl)-N'-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}urea
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
11.099367
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
2.2486658
|
LogD (pH = 7.4)
|
2.24859
|
Log P
|
2.2486668
|
Molar Refractivity
|
107.6223 cm3
|
Polarizability
|
41.182655 Å3
|
Polar Surface Area
|
90.54 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
3
|
Log P
|
3.45
|
LOG S
|
-3.53
|
Polar Surface Area
|
90.54 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent