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(4S,6R)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
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ChemBase ID:
322903
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Molecular Formular:
C16H22N4OS
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Molecular Mass:
318.43708
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Monoisotopic Mass:
318.15143234
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SMILES and InChIs
SMILES:
C1(=S)N[C@H](C(=O)NCCN2c3c(CC2)cccc3)C[C@H](N1)C
Canonical SMILES:
C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCCN1CCc2c1cccc2
InChI:
InChI=1S/C16H22N4OS/c1-11-10-13(19-16(22)18-11)15(21)17-7-9-20-8-6-12-4-2-3-5-14(12)20/h2-5,11,13H,6-10H2,1H3,(H,17,21)(H2,18,19,22)/t11-,13+/m1/s1
InChIKey:
UXYMQWNFBWQGLU-YPMHNXCESA-N
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Cite this record
CBID:322903 http://www.chembase.cn/molecule-322903.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S,6R)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
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IUPAC Traditional name
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(4S,6R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
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Synonyms
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(4S*,6R*)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide
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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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14.015704
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H Acceptors
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2
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H Donor
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3
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LogD (pH = 5.5)
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1.3273889
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LogD (pH = 7.4)
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1.3346307
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Log P
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1.334724
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Molar Refractivity
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92.6181 cm3
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Polarizability
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35.263973 Å3
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Polar Surface Area
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56.4 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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1
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H Donor
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3
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Log P
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0.37
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LOG S
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-1.84
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Polar Surface Area
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56.4 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent