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(4aS,8aS)-2-(1-methyl-1H-indole-2-carbonyl)-decahydroisoquinolin-4a-ol
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ChemBase ID:
224722
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Molecular Formular:
C19H24N2O2
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Molecular Mass:
312.40606
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Monoisotopic Mass:
312.18377802
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SMILES and InChIs
SMILES:
c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
Canonical SMILES:
O=C(c1cc2c(n1C)cccc2)N1CC[C@@]2([C@H](C1)CCCC2)O
InChI:
InChI=1S/C19H24N2O2/c1-20-16-8-3-2-6-14(16)12-17(20)18(22)21-11-10-19(23)9-5-4-7-15(19)13-21/h2-3,6,8,12,15,23H,4-5,7,9-11,13H2,1H3/t15-,19-/m0/s1
InChIKey:
JGMGAHDUJPOZBY-KXBFYZLASA-N
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Cite this record
CBID:224722 http://www.chembase.cn/molecule-224722.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,8aS)-2-(1-methyl-1H-indole-2-carbonyl)-decahydroisoquinolin-4a-ol
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IUPAC Traditional name
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(4aS,8aS)-2-(1-methylindole-2-carbonyl)-octahydroisoquinolin-4a-ol
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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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14.470191
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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2.0950017
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LogD (pH = 7.4)
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2.0950024
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Log P
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2.0950024
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Molar Refractivity
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90.8922 cm3
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Polarizability
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35.873405 Å3
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Polar Surface Area
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45.47 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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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