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(2S,4S)-4-amino-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
323248
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Molecular Formular:
C17H32N4O2
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Molecular Mass:
324.46158
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Monoisotopic Mass:
324.25252628
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SMILES and InChIs
SMILES:
N1(C(=O)CN2[C@H](CCC[C@H]2C)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
Canonical SMILES:
CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)CN1[C@H](C)CCC[C@@H]1C)N)C
InChI:
InChI=1S/C17H32N4O2/c1-11(2)19-17(23)15-8-14(18)9-21(15)16(22)10-20-12(3)6-5-7-13(20)4/h11-15H,5-10,18H2,1-4H3,(H,19,23)/t12-,13+,14-,15-/m0/s1
InChIKey:
JOOOAQNYBUTINW-XGUBFFRZSA-N
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Cite this record
CBID:323248 http://www.chembase.cn/molecule-323248.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-amino-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-4-amino-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-isopropylpyrrolidine-2-carboxamide
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Synonyms
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(2S,4S)-4-amino-1-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-isopropylpyrrolidine-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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15.713869
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-5.2046013
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LogD (pH = 7.4)
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-2.2693887
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Log P
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0.023352558
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Molar Refractivity
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90.9005 cm3
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Polarizability
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36.0558 Å3
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Polar Surface Area
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78.67 Å2
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Rotatable Bonds
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4
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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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2
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Log P
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1.19
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LOG S
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-2.58
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Polar Surface Area
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78.67 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent