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(8S)-6-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
195587
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Molecular Formular:
C27H31N5O4
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Molecular Mass:
489.56614
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Monoisotopic Mass:
489.2376045
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(CC)CC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
Canonical SMILES:
CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2)CC
InChI:
InChI=1S/C27H31N5O4/c1-3-29(4-2)13-8-14-30-17-24(33)31-23(27(30)34)16-21-20-11-5-6-12-22(20)28-25(21)26(31)18-9-7-10-19(15-18)32(35)36/h5-7,9-12,15,23,26,28H,3-4,8,13-14,16-17H2,1-2H3/t23-,26?/m0/s1
InChIKey:
IIIFDCYKXMYQHI-ZZHFZYNASA-N
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Cite this record
CBID:195587 http://www.chembase.cn/molecule-195587.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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(8S)-6-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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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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15.169919
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.6940546
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LogD (pH = 7.4)
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0.3446188
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Log P
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2.7483113
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Molar Refractivity
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138.0211 cm3
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Polarizability
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53.394405 Å3
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Polar Surface Area
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105.47 Å2
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Rotatable Bonds
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8
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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