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1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid
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ChemBase ID:
210050
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Molecular Formular:
C25H24N4O5
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Molecular Mass:
460.48186
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Monoisotopic Mass:
460.17466989
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SMILES and InChIs
SMILES:
n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1CCC(C(=O)O)CC1)Cc1c[nH]c2c1cccc2
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C25H24N4O5/c30-22-18-6-2-4-8-20(18)27-25(34)29(22)21(13-16-14-26-19-7-3-1-5-17(16)19)23(31)28-11-9-15(10-12-28)24(32)33/h1-8,14-15,21,26H,9-13H2,(H,27,34)(H,32,33)/t21-/m0/s1
InChIKey:
ZTAYAEAYNUMWIK-NRFANRHFSA-N
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Cite this record
CBID:210050 http://www.chembase.cn/molecule-210050.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid
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IUPAC Traditional name
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1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid
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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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3.9426591
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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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1.5713735
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LogD (pH = 7.4)
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-0.055094425
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Log P
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3.1359797
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Molar Refractivity
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124.9543 cm3
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Polarizability
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47.848553 Å3
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Polar Surface Area
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122.81 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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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