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N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-methoxybenzamide
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ChemBase ID:
410384
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Molecular Formular:
C18H21N3O4
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Molecular Mass:
343.37704
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Monoisotopic Mass:
343.15320617
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SMILES and InChIs
SMILES:
N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)CCC3
Canonical SMILES:
COc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
InChI:
InChI=1S/C18H21N3O4/c1-25-13-5-2-4-11(8-13)16(22)19-12-9-15-18(24)20-7-3-6-14(20)17(23)21(15)10-12/h2,4-5,8,12,14-15H,3,6-7,9-10H2,1H3,(H,19,22)/t12-,14-,15-/m0/s1
InChIKey:
GOGIVLFNYVWRQE-QEJZJMRPSA-N
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Cite this record
CBID:410384 http://www.chembase.cn/molecule-410384.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-methoxybenzamide
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IUPAC Traditional name
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N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-methoxybenzamide
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Synonyms
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N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-3-methoxybenzamide
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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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14.685608
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.26693663
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LogD (pH = 7.4)
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-0.26693648
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Log P
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-0.26693648
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Molar Refractivity
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89.5259 cm3
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Polarizability
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34.394756 Å3
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Polar Surface Area
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78.95 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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1
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Log P
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0.97
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LOG S
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-1.25
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Polar Surface Area
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78.95 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