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(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
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ChemBase ID:
210224
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Molecular Formular:
C30H26N4O4
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Molecular Mass:
506.55184
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Monoisotopic Mass:
506.19540533
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SMILES and InChIs
SMILES:
N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)Cc1c[nH]c2c1cccc2)Cc1c(OC)cccc1
Canonical SMILES:
COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
InChI:
InChI=1S/C30H26N4O4/c1-38-24-13-7-2-8-17(24)16-34-27(35)25-23(14-18-15-31-21-11-5-3-9-19(18)21)33-30(26(25)28(34)36)20-10-4-6-12-22(20)32-29(30)37/h2-13,15,23,25-26,31,33H,14,16H2,1H3,(H,32,37)/t23?,25-,26+,30?/m1/s1
InChIKey:
BHRQPLVUCJKWAD-DXLHRVRJSA-N
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Cite this record
CBID:210224 http://www.chembase.cn/molecule-210224.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
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IUPAC Traditional name
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(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-[(2-methoxyphenyl)methyl]-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.501562
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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0.67566246
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LogD (pH = 7.4)
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2.401826
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Log P
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3.2888024
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Molar Refractivity
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141.8739 cm3
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Polarizability
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55.618237 Å3
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Polar Surface Area
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103.53 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent