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1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
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ChemBase ID:
324013
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Molecular Formular:
C21H33N3O3
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Molecular Mass:
375.50502
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Monoisotopic Mass:
375.25219193
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SMILES and InChIs
SMILES:
N1(C(=O)COc2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)COc1cccc(c1)C
InChI:
InChI=1S/C21H33N3O3/c1-17-5-3-6-20(11-17)27-16-21(26)24-13-18(19(14-24)15-25)12-23-8-4-7-22(2)9-10-23/h3,5-6,11,18-19,25H,4,7-10,12-16H2,1-2H3/t18-,19-/m1/s1
InChIKey:
OCWZZLBWCZTGQY-RTBURBONSA-N
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Cite this record
CBID:324013 http://www.chembase.cn/molecule-324013.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
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IUPAC Traditional name
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1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
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Synonyms
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{(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methylphenoxy)acetyl]pyrrolidin-3-yl}methanol
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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)
Lipinski's Rule of Five
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true
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Acid pKa
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15.388469
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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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LogD (pH = 5.5)
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-3.2301054
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LogD (pH = 7.4)
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-1.6898181
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Log P
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0.40871397
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Molar Refractivity
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108.0489 cm3
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Polarizability
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41.97476 Å3
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Polar Surface Area
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56.25 Å2
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Rotatable Bonds
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6
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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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0.62
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LOG S
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-2.47
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Polar Surface Area
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56.25 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