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(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(naphthalene-2-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
510201
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Molecular Formular:
C19H21N3O5S
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Molecular Mass:
403.45214
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Monoisotopic Mass:
403.12019179
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)[C@H](O)C)CC1)c1cc2c(cc1)cccc2
Canonical SMILES:
O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C19H21N3O5S/c1-12(23)17-19(25)22-9-8-21(11-16(22)18(24)20-17)28(26,27)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,12,16-17,23H,8-9,11H2,1H3,(H,20,24)/t12-,16-,17+/m1/s1
InChIKey:
SJOGUAFRBAOELL-JLZZUVOBSA-N
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Cite this record
CBID:510201 http://www.chembase.cn/molecule-510201.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(naphthalene-2-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(naphthalene-2-sulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(2-naphthylsulfonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
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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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10.314185
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.16345514
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LogD (pH = 7.4)
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-0.16391775
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Log P
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-0.16344924
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Molar Refractivity
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101.2269 cm3
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Polarizability
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41.292526 Å3
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Polar Surface Area
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107.02 Å2
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Rotatable Bonds
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2
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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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2
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Log P
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1.5
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LOG S
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-1.1
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Polar Surface Area
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107.02 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent