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(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine
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ChemBase ID:
370700
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Molecular Formular:
C21H27N3O2
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Molecular Mass:
353.45798
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Monoisotopic Mass:
353.21032712
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SMILES and InChIs
SMILES:
c1(noc2c1CCCC2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1noc2c1CCCC2
InChI:
InChI=1S/C21H27N3O2/c1-14-8-10-15(11-9-14)17-12-24(13-18(17)23(2)3)21(25)20-16-6-4-5-7-19(16)26-22-20/h8-11,17-18H,4-7,12-13H2,1-3H3/t17-,18+/m0/s1
InChIKey:
GILNXSSGDRMZRR-ZWKOTPCHSA-N
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Cite this record
CBID:370700 http://www.chembase.cn/molecule-370700.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine
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IUPAC Traditional name
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(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine
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Synonyms
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(3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-pyrrolidinamine
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.42146257
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LogD (pH = 7.4)
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2.1648335
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Log P
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3.331377
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Molar Refractivity
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103.6518 cm3
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Polarizability
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38.83851 Å3
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Polar Surface Area
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49.58 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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4
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H Donor
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0
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Log P
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1.84
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LOG S
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-3.35
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Polar Surface Area
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49.58 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