(2S)-4-cyclohexyl-13-methoxy-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: 200909
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C1CCCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-22-20-16(17-12-15(28-2)8-9-18(17)23-20)10-11-25(22)19(26)13-24(21(22)27)14-6-4-3-5-7-14/h8-9,12,14,23H,3-7,10-11,13H2,1-2H3/t22-/m0/s1
• InChIKey: NITOJVBNQVKQOR-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclohexyl-13-methoxy-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-cyclohexyl-13-methoxy-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: 164256819
• PubChem CID: 6576523

CALCULATED PROPERTIES

• Acid pKa: 15.334272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3062317
• LogD (pH = 7.4): 2.3062317
• Log P: 2.3062317
• Molar Refractivity: 106.2226 cm^3
• Polarizability: 42.208836 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds