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N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
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ChemBase ID:
360468
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Molecular Formular:
C16H23N3O4S
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Molecular Mass:
353.43652
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Monoisotopic Mass:
353.14092723
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SMILES and InChIs
SMILES:
c1(noc2c1CCCC2)C(=O)N1C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
Canonical SMILES:
O=C(c1noc2c1CCCC2)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
InChI:
InChI=1S/C16H23N3O4S/c1-24(21,22)18-13-9-19(8-12(13)10-6-7-10)16(20)15-11-4-2-3-5-14(11)23-17-15/h10,12-13,18H,2-9H2,1H3/t12-,13+/m1/s1
InChIKey:
MJHOAUJYWYSITJ-OLZOCXBDSA-N
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Cite this record
CBID:360468 http://www.chembase.cn/molecule-360468.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
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IUPAC Traditional name
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N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
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Synonyms
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N-[(3R*,4S*)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide
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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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10.395089
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.4502658
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LogD (pH = 7.4)
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0.4498818
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Log P
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0.4502707
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Molar Refractivity
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88.8385 cm3
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Polarizability
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34.354855 Å3
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Polar Surface Area
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92.51 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-0.23
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LOG S
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-2.89
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Polar Surface Area
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92.51 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent