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(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(trimethyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

ChemBase ID: 341119
Molecular Formular: C17H27N5O3
Molecular Mass: 349.42798
Monoisotopic Mass: 349.21138975
SMILES and InChIs

SMILES:
[C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(c(n1C)C)C)C(=O)O
Canonical SMILES:
CN(C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(c(n1C)C)C)C(=O)O)C
InChI:
InChI=1S/C17H27N5O3/c1-11-12(2)20(5)14(18-11)8-21-6-13-7-22(16(25)19(3)4)10-17(13,9-21)15(23)24/h13H,6-10H2,1-5H3,(H,23,24)/t13-,17-/m0/s1
InChIKey:
AHIMBYKKCKDIQW-GUYCJALGSA-N

Cite this record

CBID:341119 http://www.chembase.cn/molecule-341119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(trimethyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
IUPAC Traditional name
(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(trimethylimidazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
Synonyms
(3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13976195 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.3597903  H Acceptors
H Donor LogD (pH = 5.5) -3.6064377 
LogD (pH = 7.4) -3.685273  Log P -3.5951948 
Molar Refractivity 93.9313 cm3 Polarizability 35.6779 Å3
Polar Surface Area 81.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.95  LOG S -2.56 
Polar Surface Area 81.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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