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propyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
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ChemBase ID:
320510
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Molecular Formular:
C20H26N2O4
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Molecular Mass:
358.43144
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Monoisotopic Mass:
358.18925732
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SMILES and InChIs
SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)OCCC
Canonical SMILES:
CCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C20H26N2O4/c1-2-9-24-20(23)22-11-15(14-3-4-16-17(10-14)26-12-25-16)19-18(22)13-5-7-21(19)8-6-13/h3-4,10,13,15,18-19H,2,5-9,11-12H2,1H3/t15-,18+,19+/m0/s1
InChIKey:
QONUDEKGTLWVIW-KFKAGJAMSA-N
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Cite this record
CBID:320510 http://www.chembase.cn/molecule-320510.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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propyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
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IUPAC Traditional name
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propyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
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Synonyms
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propyl (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxylate
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.23274481
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LogD (pH = 7.4)
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1.9551982
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Log P
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2.475897
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Molar Refractivity
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95.9707 cm3
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Polarizability
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37.988033 Å3
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Polar Surface Area
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51.24 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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5
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H Donor
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0
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Log P
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3.27
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LOG S
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-3.6
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Polar Surface Area
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51.24 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