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(3S,4S)-4-(morpholin-4-yl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol

ChemBase ID: 410371
Molecular Formular: C21H27N3O3
Molecular Mass: 369.45738
Monoisotopic Mass: 369.20524174
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

Cite this record

CBID:410371 http://www.chembase.cn/molecule-410371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-(morpholin-4-yl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
IUPAC Traditional name
(3S,4S)-4-(morpholin-4-yl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
Synonyms
(3S*,4S*)-4-(4-morpholinyl)-1-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-3-pyrrolidinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.164884  H Acceptors
H Donor LogD (pH = 5.5) 0.9348368 
LogD (pH = 7.4) 1.623564  Log P 1.6451571 
Molar Refractivity 104.2823 cm3 Polarizability 41.18057 Å3
Polar Surface Area 65.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.21  LOG S -3.38 
Polar Surface Area 65.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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