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(2S)-2-({2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-inden-2-yl}formamido)-4-methylpentanamide
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ChemBase ID:
320061
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Molecular Formular:
C22H33N3O3
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Molecular Mass:
387.51572
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Monoisotopic Mass:
387.25219193
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SMILES and InChIs
SMILES:
C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N[C@H](C(=O)N)CC(C)C)Cc2c(C1)cccc2
Canonical SMILES:
CC(C[C@@H](C(=O)N)NC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
InChI:
InChI=1S/C22H33N3O3/c1-14(2)9-19(20(23)26)24-21(27)22(25-12-15(3)28-16(4)13-25)10-17-7-5-6-8-18(17)11-22/h5-8,14-16,19H,9-13H2,1-4H3,(H2,23,26)(H,24,27)/t15-,16+,19-/m0/s1
InChIKey:
XXOXACCBGJBYMU-FCEWJHQRSA-N
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Cite this record
CBID:320061 http://www.chembase.cn/molecule-320061.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-({2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-inden-2-yl}formamido)-4-methylpentanamide
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IUPAC Traditional name
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(2S)-2-({2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroinden-2-yl}formamido)-4-methylpentanamide
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Synonyms
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N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-2-indanecarboxamide
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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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12.708154
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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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1.7313696
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LogD (pH = 7.4)
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2.5060136
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Log P
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2.534388
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Molar Refractivity
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109.1652 cm3
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Polarizability
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42.968246 Å3
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Polar Surface Area
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84.66 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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4
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H Donor
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2
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Log P
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3.05
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LOG S
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-2.56
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Polar Surface Area
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84.66 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