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1-{2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
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ChemBase ID:
370174
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Molecular Formular:
C16H19N3O4
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Molecular Mass:
317.33976
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Monoisotopic Mass:
317.1375561
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SMILES and InChIs
SMILES:
C1(=O)N(c2c(C(=O)N3[C@H](CO)CCC3)cccc2)CCC(=O)N1
Canonical SMILES:
OC[C@@H]1CCCN1C(=O)c1ccccc1N1CCC(=O)NC1=O
InChI:
InChI=1S/C16H19N3O4/c20-10-11-4-3-8-18(11)15(22)12-5-1-2-6-13(12)19-9-7-14(21)17-16(19)23/h1-2,5-6,11,20H,3-4,7-10H2,(H,17,21,23)/t11-/m0/s1
InChIKey:
VTTDAGNPJWFVSL-NSHDSACASA-N
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Cite this record
CBID:370174 http://www.chembase.cn/molecule-370174.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
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IUPAC Traditional name
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1-{2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
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Synonyms
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1-(2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)dihydropyrimidine-2,4(1H,3H)-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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11.123964
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.25811934
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LogD (pH = 7.4)
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-0.25819933
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Log P
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-0.25811827
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Molar Refractivity
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82.7951 cm3
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Polarizability
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31.3827 Å3
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Polar Surface Area
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89.95 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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2
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Log P
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-0.32
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LOG S
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-2.55
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Polar Surface Area
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89.95 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