(2S)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 191156
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCc1ccccc1)C
• Canonical SMILES: O=C1CN(CCc2ccccc2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H23N3O2/c1-23-21-18(17-9-5-6-10-19(17)24-21)12-14-26(23)20(27)15-25(22(23)28)13-11-16-7-3-2-4-8-16/h2-10,24H,11-15H2,1H3/t23-/m0/s1
• InChIKey: VPBNBWIJFKSUJQ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164247066
• PubChem CID: 6570161

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6777668
• LogD (pH = 7.4): 2.6777668
• Log P: 2.6777668
• Molar Refractivity: 108.1128 cm^3
• Polarizability: 42.66656 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds