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(2S,4S)-4-amino-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N-methylpyrrolidine-2-carboxamide
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ChemBase ID:
370783
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Molecular Formular:
C16H29N3O
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Molecular Mass:
279.42096
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Monoisotopic Mass:
279.23106256
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NC)C[C@@H](C1)N)C/C=C(/CCC=C(C)C)\C
Canonical SMILES:
CNC(=O)[C@@H]1C[C@@H](CN1C/C=C(/CCC=C(C)C)\C)N
InChI:
InChI=1S/C16H29N3O/c1-12(2)6-5-7-13(3)8-9-19-11-14(17)10-15(19)16(20)18-4/h6,8,14-15H,5,7,9-11,17H2,1-4H3,(H,18,20)/b13-8+/t14-,15-/m0/s1
InChIKey:
CKAHAYSOSPLMHD-DMUBJSPUSA-N
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Cite this record
CBID:370783 http://www.chembase.cn/molecule-370783.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-amino-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N-methylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-4-amino-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N-methylpyrrolidine-2-carboxamide
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Synonyms
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(2S,4S)-4-amino-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N-methylpyrrolidine-2-carboxamide
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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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16.03516
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-1.7580469
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LogD (pH = 7.4)
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-0.47855222
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Log P
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1.469021
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Molar Refractivity
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85.9741 cm3
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Polarizability
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33.26332 Å3
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Polar Surface Area
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58.36 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.52
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LOG S
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-3.39
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Polar Surface Area
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58.36 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent