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(3aR,6aR)-2-(cyclobutylmethyl)-5-[(5-methylpyrazin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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ChemBase ID:
341287
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Molecular Formular:
C18H26N4O2
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Molecular Mass:
330.42464
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Monoisotopic Mass:
330.20557609
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SMILES and InChIs
SMILES:
[C@@]12([C@H](CN(C1)CC1CCC1)CN(C2)Cc1ncc(nc1)C)C(=O)O
Canonical SMILES:
Cc1cnc(cn1)CN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
InChI:
InChI=1S/C18H26N4O2/c1-13-5-20-16(6-19-13)10-22-9-15-8-21(7-14-3-2-4-14)11-18(15,12-22)17(23)24/h5-6,14-15H,2-4,7-12H2,1H3,(H,23,24)/t15-,18-/m1/s1
InChIKey:
IGXKSDIPGAYMIK-CRAIPNDOSA-N
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Cite this record
CBID:341287 http://www.chembase.cn/molecule-341287.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,6aR)-2-(cyclobutylmethyl)-5-[(5-methylpyrazin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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IUPAC Traditional name
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(3aR,6aR)-2-(cyclobutylmethyl)-5-[(5-methylpyrazin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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Synonyms
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(3aR*,6aR*)-2-(cyclobutylmethyl)-5-[(5-methylpyrazin-2-yl)methyl]hexahydropyrrolo[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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2.2810953
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-3.3131845
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LogD (pH = 7.4)
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-2.5818481
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Log P
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-2.562099
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Molar Refractivity
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90.5688 cm3
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Polarizability
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35.62394 Å3
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Polar Surface Area
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69.56 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.11
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LOG S
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-4.63
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Polar Surface Area
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69.56 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent