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N-[(3S,4R)-1-[(9-methyl-9H-carbazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
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ChemBase ID:
370039
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Molecular Formular:
C23H29N3O
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Molecular Mass:
363.49586
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Monoisotopic Mass:
363.23106256
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SMILES and InChIs
SMILES:
n1(c2c(c3c1cccc3)ccc(c2)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)C
Canonical SMILES:
CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc2c(c1)n(C)c1c2cccc1
InChI:
InChI=1S/C23H29N3O/c1-4-7-18-14-26(15-21(18)24-16(2)27)13-17-10-11-20-19-8-5-6-9-22(19)25(3)23(20)12-17/h5-6,8-12,18,21H,4,7,13-15H2,1-3H3,(H,24,27)/t18-,21-/m1/s1
InChIKey:
WKSJDEZNKFILQC-WIYYLYMNSA-N
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Cite this record
CBID:370039 http://www.chembase.cn/molecule-370039.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3S,4R)-1-[(9-methyl-9H-carbazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
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IUPAC Traditional name
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N-[(3S,4R)-1-[(9-methylcarbazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
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Synonyms
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N-{(3S*,4R*)-1-[(9-methyl-9H-carbazol-2-yl)methyl]-4-propylpyrrolidin-3-yl}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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16.055832
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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0.42601
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LogD (pH = 7.4)
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2.0473351
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Log P
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3.594484
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Molar Refractivity
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110.4902 cm3
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Polarizability
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45.33769 Å3
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Polar Surface Area
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37.27 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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3.97
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LOG S
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-6.35
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Polar Surface Area
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37.27 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent