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(3S,4S)-4-(morpholin-4-yl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
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ChemBase ID:
410371
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Molecular Formular:
C21H27N3O3
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Molecular Mass:
369.45738
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Monoisotopic Mass:
369.20524174
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SMILES and InChIs
SMILES:
N1(C(=O)c2c3c(nc(c2C)C)ccc(c3)C)C[C@@H]([C@H](C1)O)N1CCOCC1
Canonical SMILES:
Cc1ccc2c(c1)c(C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1)c(c(n2)C)C
InChI:
InChI=1S/C21H27N3O3/c1-13-4-5-17-16(10-13)20(14(2)15(3)22-17)21(26)24-11-18(19(25)12-24)23-6-8-27-9-7-23/h4-5,10,18-19,25H,6-9,11-12H2,1-3H3/t18-,19-/m0/s1
InChIKey:
KWMTVLYKAPMMRQ-OALUTQOASA-N
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Cite this record
CBID:410371 http://www.chembase.cn/molecule-410371.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4S)-4-(morpholin-4-yl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
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IUPAC Traditional name
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(3S,4S)-4-(morpholin-4-yl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
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Synonyms
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(3S*,4S*)-4-(4-morpholinyl)-1-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-3-pyrrolidinol
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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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14.164884
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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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0.9348368
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LogD (pH = 7.4)
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1.623564
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Log P
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1.6451571
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Molar Refractivity
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104.2823 cm3
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Polarizability
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41.18057 Å3
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Polar Surface Area
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65.9 Å2
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Rotatable Bonds
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2
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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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0.21
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LOG S
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-3.38
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Polar Surface Area
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65.9 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent