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(2S,4R)-4-cyclohexaneamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
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ChemBase ID:
341491
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Molecular Formular:
C20H33N5O2
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Molecular Mass:
375.50832
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Monoisotopic Mass:
375.26342532
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CCCCC2)C1)Cc1nc[nH]c1
Canonical SMILES:
CCN(C(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)C1CCCCC1)CC
InChI:
InChI=1S/C20H33N5O2/c1-3-24(4-2)20(27)18-10-16(12-25(18)13-17-11-21-14-22-17)23-19(26)15-8-6-5-7-9-15/h11,14-16,18H,3-10,12-13H2,1-2H3,(H,21,22)(H,23,26)/t16-,18+/m1/s1
InChIKey:
DWQITLVBOMSYRS-AEFFLSMTSA-N
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Cite this record
CBID:341491 http://www.chembase.cn/molecule-341491.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-cyclohexaneamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-4-cyclohexaneamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
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Synonyms
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(4R)-4-[(cyclohexylcarbonyl)amino]-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide
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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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12.907499
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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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0.20621555
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LogD (pH = 7.4)
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0.96919006
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Log P
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1.0051763
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Molar Refractivity
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105.1384 cm3
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Polarizability
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40.941135 Å3
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Polar Surface Area
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81.33 Å2
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Rotatable Bonds
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7
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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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0.38
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LOG S
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-2.26
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Polar Surface Area
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81.33 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent