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(3aS,6aS)-2-[4-(dimethylamino)benzoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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ChemBase ID:
360211
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Molecular Formular:
C17H23N3O3
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Molecular Mass:
317.38282
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Monoisotopic Mass:
317.17394161
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SMILES and InChIs
SMILES:
[C@@]12([C@H](CN(C1)C(=O)c1ccc(N(C)C)cc1)CN(C2)C)C(=O)O
Canonical SMILES:
CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(cc1)N(C)C)C(=O)O
InChI:
InChI=1S/C17H23N3O3/c1-18(2)14-6-4-12(5-7-14)15(21)20-9-13-8-19(3)10-17(13,11-20)16(22)23/h4-7,13H,8-11H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
InChIKey:
RSWCUJHWMVNMJY-GUYCJALGSA-N
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Cite this record
CBID:360211 http://www.chembase.cn/molecule-360211.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aS,6aS)-2-[4-(dimethylamino)benzoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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IUPAC Traditional name
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(3aS,6aS)-2-[4-(dimethylamino)benzoyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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Synonyms
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(3aS*,6aS*)-2-[4-(dimethylamino)benzoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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2.4664183
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.1102057
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LogD (pH = 7.4)
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-2.097986
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Log P
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-2.0961173
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Molar Refractivity
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89.028 cm3
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Polarizability
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33.316086 Å3
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Polar Surface Area
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64.09 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.73
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LOG S
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-2.14
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Polar Surface Area
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64.09 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent