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(4aS,7aR)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
398969
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Molecular Formular:
C17H21N5O3S
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Molecular Mass:
375.44534
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Monoisotopic Mass:
375.13651056
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ncc3)C)CCN([C@@H]2C1)Cc1cnccc1
Canonical SMILES:
O=C(c1ccnn1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
InChI:
InChI=1S/C17H21N5O3S/c1-20-14(4-6-19-20)17(23)22-8-7-21(10-13-3-2-5-18-9-13)15-11-26(24,25)12-16(15)22/h2-6,9,15-16H,7-8,10-12H2,1H3/t15-,16+/m1/s1
InChIKey:
CPQOAXCYBLMXIC-CVEARBPZSA-N
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Cite this record
CBID:398969 http://www.chembase.cn/molecule-398969.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,7aR)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aS,7aR)-1-(2-methylpyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aS*,7aR*)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-pyridinylmethyl)octahydrothieno[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)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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-1.2809705
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LogD (pH = 7.4)
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-1.2475327
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Log P
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-1.2470894
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Molar Refractivity
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107.1587 cm3
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Polarizability
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37.63097 Å3
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Polar Surface Area
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88.4 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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6
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H Donor
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0
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Log P
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-2.43
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LOG S
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0.13
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Polar Surface Area
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88.4 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