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1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
340494
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Molecular Formular:
C26H31N5O2
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Molecular Mass:
445.55664
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Monoisotopic Mass:
445.24777526
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CC)CCCc1cnccc1
Canonical SMILES:
CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)CCCc1cccnc1
InChI:
InChI=1S/C26H31N5O2/c1-2-31-25(33)30(14-6-8-20-7-5-13-27-17-20)24(32)26(31)11-15-29(16-12-26)19-21-18-28-23-10-4-3-9-22(21)23/h3-5,7,9-10,13,17-18,28H,2,6,8,11-12,14-16,19H2,1H3
InChIKey:
VWZSCLRMZKFFFM-UHFFFAOYSA-N
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Cite this record
CBID:340494 http://www.chembase.cn/molecule-340494.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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IUPAC Traditional name
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1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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1-ethyl-8-(1H-indol-3-ylmethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.973127
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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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-0.6933797
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LogD (pH = 7.4)
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0.90992075
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Log P
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2.6721585
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Molar Refractivity
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128.5898 cm3
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Polarizability
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50.656918 Å3
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Polar Surface Area
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72.54 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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true
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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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Log P
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2.33
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LOG S
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-5.16
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Polar Surface Area
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72.54 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent