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2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]acetamide
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ChemBase ID:
320281
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Molecular Formular:
C18H28N4O
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Molecular Mass:
316.44112
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Monoisotopic Mass:
316.22631154
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SMILES and InChIs
SMILES:
N1(C[C@@H]([C@@H](NC(=O)CC2CCCC2)C1)C1CC1)Cc1nc[nH]c1
Canonical SMILES:
O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1c[nH]cn1)CC1CCCC1
InChI:
InChI=1S/C18H28N4O/c23-18(7-13-3-1-2-4-13)21-17-11-22(9-15-8-19-12-20-15)10-16(17)14-5-6-14/h8,12-14,16-17H,1-7,9-11H2,(H,19,20)(H,21,23)/t16-,17+/m1/s1
InChIKey:
GURPOJLFKQFYSB-SJORKVTESA-N
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Cite this record
CBID:320281 http://www.chembase.cn/molecule-320281.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]acetamide
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IUPAC Traditional name
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2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]acetamide
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Synonyms
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2-cyclopentyl-N-[(3R*,4S*)-4-cyclopropyl-1-(1H-imidazol-4-ylmethyl)-3-pyrrolidinyl]acetamide
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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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12.907914
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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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-0.33426744
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LogD (pH = 7.4)
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1.1273894
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Log P
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1.4524295
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Molar Refractivity
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89.9336 cm3
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Polarizability
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35.31156 Å3
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Polar Surface Area
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61.02 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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1.15
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LOG S
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-2.49
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Polar Surface Area
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61.02 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