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

• ChemBase ID: 191036
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CC1OCCC1)C
• Canonical SMILES: O=C1CN(CC2CCCO2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H23N3O3/c1-20-18-15(14-6-2-3-7-16(14)21-18)8-9-23(20)17(24)12-22(19(20)25)11-13-5-4-10-26-13/h2-3,6-7,13,21H,4-5,8-12H2,1H3/t13?,20-/m0/s1
• InChIKey: ZVLLOOYYXHBFPO-JDOQCHFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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: 164246946
• PubChem CID: 16397614

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0832216
• LogD (pH = 7.4): 1.0832216
• Log P: 1.0832216
• Molar Refractivity: 96.9999 cm^3
• Polarizability: 38.543163 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds