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1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
320688
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Molecular Formular:
C17H26N4O4
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Molecular Mass:
350.41274
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Monoisotopic Mass:
350.19540533
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SMILES and InChIs
SMILES:
[nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCn1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C17H26N4O4/c22-12-14-11-21(10-13(14)9-19-5-1-2-6-19)16(24)4-8-20-7-3-15(23)18-17(20)25/h3,7,13-14,22H,1-2,4-6,8-12H2,(H,18,23,25)/t13-,14-/m1/s1
InChIKey:
HPAPQYOMEVRTHV-ZIAGYGMSSA-N
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Cite this record
CBID:320688 http://www.chembase.cn/molecule-320688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
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Synonyms
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1-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}pyrimidine-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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9.934036
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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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-5.1847763
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LogD (pH = 7.4)
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-3.8545547
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Log P
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-2.3503575
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Molar Refractivity
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92.6774 cm3
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Polarizability
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35.46129 Å3
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Polar Surface Area
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93.19 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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-1.72
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LOG S
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-1.6
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Polar Surface Area
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98.64 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent