(8S)-2-(3-nitrophenyl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197398
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC1OCCC1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(CC2CCCO2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H24N4O5/c30-22-14-27(13-17-7-4-10-34-17)25(31)21-12-19-18-8-1-2-9-20(18)26-23(19)24(28(21)22)15-5-3-6-16(11-15)29(32)33/h1-3,5-6,8-9,11,17,21,24,26H,4,7,10,12-14H2/t17?,21-,24?/m0/s1
• InChIKey: BTXRTYMJKSAGFF-LBVATQBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-nitrophenyl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(3-nitrophenyl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253308
• PubChem CID: 16398957

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.37468
• LogD (pH = 7.4): 2.37468
• Log P: 2.37468
• Molar Refractivity: 123.8941 cm^3
• Polarizability: 48.164627 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds