(2S)-4-cyclohexyl-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 202449
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@@]12(N(C(=O)N(C2=O)C2CCCCC2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)C1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c1-21-18-15(16-12-14(27-2)8-9-17(16)22-18)10-11-23(21)20(26)24(19(21)25)13-6-4-3-5-7-13/h8-9,12-13,22H,3-7,10-11H2,1-2H3/t21-/m0/s1
• InChIKey: LILLEEGDOWCKBH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclohexyl-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-cyclohexyl-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164258359
• PubChem CID: 6570516

CALCULATED PROPERTIES

• Acid pKa: 15.333095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.066578
• LogD (pH = 7.4): 3.066578
• Log P: 3.066578
• Molar Refractivity: 101.6617 cm^3
• Polarizability: 40.36726 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds