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3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
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ChemBase ID:
340329
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Molecular Formular:
C16H24N4OS
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Molecular Mass:
320.45296
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Monoisotopic Mass:
320.16708241
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SMILES and InChIs
SMILES:
c1(sc(nn1)CC)NC(=O)CCN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
Canonical SMILES:
CCc1nnc(s1)NC(=O)CCN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
InChI:
InChI=1S/C16H24N4OS/c1-2-15-18-19-16(22-15)17-14(21)5-6-20-8-12-10-3-4-11(7-10)13(12)9-20/h10-13H,2-9H2,1H3,(H,17,19,21)/t10-,11+,12-,13+
InChIKey:
OHXZKOALZCUQLZ-MPZDIEGVSA-N
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Cite this record
CBID:340329 http://www.chembase.cn/molecule-340329.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
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IUPAC Traditional name
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3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
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Synonyms
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3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
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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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10.500434
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.5489508
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LogD (pH = 7.4)
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-0.3069151
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Log P
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1.5814617
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Molar Refractivity
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89.4995 cm3
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Polarizability
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33.51811 Å3
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Polar Surface Area
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58.12 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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4
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H Donor
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1
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Log P
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2.57
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LOG S
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-3.73
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Polar Surface Area
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58.12 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