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2-[(3S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidin-3-yl]ethan-1-ol
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ChemBase ID:
320533
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Molecular Formular:
C17H23N3O2
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Molecular Mass:
301.38342
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Monoisotopic Mass:
301.17902699
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SMILES and InChIs
SMILES:
c12[nH]c(c(c2cccc1C(=O)N1C[C@@H]([C@H](C1)N)CCO)C)C
Canonical SMILES:
OCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc2c1[nH]c(c2C)C
InChI:
InChI=1S/C17H23N3O2/c1-10-11(2)19-16-13(10)4-3-5-14(16)17(22)20-8-12(6-7-21)15(18)9-20/h3-5,12,15,19,21H,6-9,18H2,1-2H3/t12-,15-/m0/s1
InChIKey:
MNHWYMNVTPIXGF-WFASDCNBSA-N
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Cite this record
CBID:320533 http://www.chembase.cn/molecule-320533.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(3S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidin-3-yl]ethan-1-ol
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IUPAC Traditional name
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2-[(3S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidin-3-yl]ethanol
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Synonyms
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2-{(3S*,4R*)-4-amino-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]pyrrolidin-3-yl}ethanol
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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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15.716827
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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-2.2108343
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LogD (pH = 7.4)
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-0.98170024
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Log P
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0.7214146
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Molar Refractivity
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87.6697 cm3
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Polarizability
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34.36264 Å3
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Polar Surface Area
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82.35 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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3
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H Donor
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3
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Log P
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-0.14
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LOG S
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-2.59
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Polar Surface Area
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82.35 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