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6-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
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ChemBase ID:
341476
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Molecular Formular:
C27H29N3O5
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Molecular Mass:
475.53626
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Monoisotopic Mass:
475.21072104
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC2(C(C2)C(=O)NCCc2cc(OC)ccc2)CC1
Canonical SMILES:
COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)CN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C27H29N3O5/c1-35-19-6-4-5-18(15-19)9-12-28-24(32)22-16-27(22)10-13-29(14-11-27)23(31)17-30-25(33)20-7-2-3-8-21(20)26(30)34/h2-8,15,22H,9-14,16-17H2,1H3,(H,28,32)
InChIKey:
UTFWWRMSLDTNON-UHFFFAOYSA-N
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Cite this record
CBID:341476 http://www.chembase.cn/molecule-341476.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
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IUPAC Traditional name
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6-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
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Synonyms
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6-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-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)
Polar Surface Area
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96.02 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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Acid pKa
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15.00904
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.5041392
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LogD (pH = 7.4)
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1.5041394
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Log P
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1.5041394
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Molar Refractivity
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130.0648 cm3
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Polarizability
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49.332054 Å3
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Polar Surface Area
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96.02 Å2
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Rotatable Bonds
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6
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H Acceptors
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5
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H Donor
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1
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Log P
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1.68
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LOG S
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-4.98
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent