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ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
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ChemBase ID:
210055
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Molecular Formular:
C25H23ClN4O6
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Molecular Mass:
510.92632
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Monoisotopic Mass:
510.13061216
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SMILES and InChIs
SMILES:
C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
Canonical SMILES:
CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1ccc(c2C)Cl
InChI:
InChI=1S/C25H23ClN4O6/c1-3-36-23(34)12-4-6-13(7-5-12)30-21(32)18-16(10-17(27)31)29-25(19(18)22(30)33)14-8-9-15(26)11(2)20(14)28-24(25)35/h4-9,16,18-19,29H,3,10H2,1-2H3,(H2,27,31)(H,28,35)/t16?,18-,19+,25?/m1/s1
InChIKey:
VTGHXFNCEBBMSE-SQYATEMZSA-N
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Cite this record
CBID:210055 http://www.chembase.cn/molecule-210055.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
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IUPAC Traditional name
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ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-6-chloro-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
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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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11.50153
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.12125903
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LogD (pH = 7.4)
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1.4069779
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Log P
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1.6538671
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Molar Refractivity
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129.3477 cm3
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Polarizability
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49.529175 Å3
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Polar Surface Area
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147.9 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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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