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(4aS,7aR)-1-(1H-indole-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
320936
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Molecular Formular:
C19H25N3O3S
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Molecular Mass:
375.4851
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Monoisotopic Mass:
375.16166268
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c([nH]cc4)cc3)CCN([C@@H]2C1)CC(C)C
Canonical SMILES:
CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)cc[nH]2)C
InChI:
InChI=1S/C19H25N3O3S/c1-13(2)10-21-7-8-22(18-12-26(24,25)11-17(18)21)19(23)15-3-4-16-14(9-15)5-6-20-16/h3-6,9,13,17-18,20H,7-8,10-12H2,1-2H3/t17-,18+/m1/s1
InChIKey:
WRDWBNLZVXWRHV-MSOLQXFVSA-N
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Cite this record
CBID:320936 http://www.chembase.cn/molecule-320936.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-(1H-indole-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aS,7aR)-1-(1H-indole-5-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aS*,7aR*)-1-(1H-indol-5-ylcarbonyl)-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
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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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15.913187
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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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0.84173065
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LogD (pH = 7.4)
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1.2331346
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Log P
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1.2413139
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Molar Refractivity
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100.7528 cm3
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Polarizability
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41.01905 Å3
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Polar Surface Area
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73.48 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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4
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H Donor
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1
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Log P
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1.04
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LOG S
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-2.83
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Polar Surface Area
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73.48 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