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(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
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ChemBase ID:
200356
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Molecular Formular:
C35H36N2O3
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Molecular Mass:
532.67194
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Monoisotopic Mass:
532.27259302
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SMILES and InChIs
SMILES:
[C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1ccc(cc1)CCCCC)C(=O)C)C(=O)Nc1c2cccc1
Canonical SMILES:
CCCCCc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C
InChI:
InChI=1S/C35H36N2O3/c1-5-6-7-10-24-14-16-25(17-15-24)33(39)31-32(23(4)38)37-29-18-13-21(2)19-26(29)22(3)20-30(37)35(31)27-11-8-9-12-28(27)36-34(35)40/h8-9,11-20,30-32H,5-7,10H2,1-4H3,(H,36,40)/t30-,31+,32-,35-/m1/s1
InChIKey:
SDJJXVSVWNITGM-ZGHMXWQUSA-N
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Cite this record
CBID:200356 http://www.chembase.cn/molecule-200356.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
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IUPAC Traditional name
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(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
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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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9.274135
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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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7.6944194
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LogD (pH = 7.4)
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7.688773
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Log P
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7.694492
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Molar Refractivity
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161.5246 cm3
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Polarizability
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60.78576 Å3
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Polar Surface Area
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66.48 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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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