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(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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ChemBase ID:
460085
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Molecular Formular:
C18H28N4O3S
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Molecular Mass:
380.50492
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Monoisotopic Mass:
380.18821178
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n[nH]c(c3C)C)CCN([C@@H]2C1)CC1CC1
Canonical SMILES:
O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)CCc1n[nH]c(c1C)C
InChI:
InChI=1S/C18H28N4O3S/c1-12-13(2)19-20-15(12)5-6-18(23)22-8-7-21(9-14-3-4-14)16-10-26(24,25)11-17(16)22/h14,16-17H,3-11H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
InChIKey:
AMJFQLYJTPVBQB-SJORKVTESA-N
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Cite this record
CBID:460085 http://www.chembase.cn/molecule-460085.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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IUPAC Traditional name
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(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
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Synonyms
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(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]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)
Acid pKa
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15.737235
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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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-0.4059753
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LogD (pH = 7.4)
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-0.013564331
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Log P
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-0.0053572482
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Molar Refractivity
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99.971 cm3
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Polarizability
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39.37092 Å3
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Polar Surface Area
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86.37 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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5
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H Donor
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1
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Log P
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1.12
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LOG S
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-2.93
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Polar Surface Area
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86.37 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