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

• ChemBase ID: 203439
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CC1)C
• Canonical SMILES: O=C1CN(C2CC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H19N3O2/c1-18-16-13(12-4-2-3-5-14(12)19-16)8-9-21(18)15(22)10-20(17(18)23)11-6-7-11/h2-5,11,19H,6-10H2,1H3/t18-/m0/s1
• InChIKey: PGTFBZQUXVTVSQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-2-methyl-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)-4-cyclopropyl-2-methyl-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: 164259349
• PubChem CID: 6571198

CALCULATED PROPERTIES

• Acid pKa: 15.005489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.130197
• LogD (pH = 7.4): 1.130197
• Log P: 1.130197
• Molar Refractivity: 85.9564 cm^3
• Polarizability: 34.1673 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds