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

• ChemBase ID: 198591
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CCCC3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1CN(C2CCCC2)C(=O)[C@H]2N1C(C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-12-19-15(14-8-4-5-9-16(14)21-19)10-17-20(25)22(11-18(24)23(12)17)13-6-2-3-7-13/h4-5,8-9,12-13,17,21H,2-3,6-7,10-11H2,1H3/t12?,17-/m0/s1
• InChIKey: ORSIOYOQUPWJOK-TYJDENFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-2-methyl-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)-6-cyclopentyl-2-methyl-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: 164254501
• PubChem CID: 16399204

CALCULATED PROPERTIES

• Acid pKa: 15.286983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0031435
• LogD (pH = 7.4): 2.0031435
• Log P: 2.0031435
• Molar Refractivity: 94.8639 cm^3
• Polarizability: 37.854115 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