(2S)-4-(3-hydroxypropyl)-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: 190771
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCO)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C18H21N3O3/c1-18-16-13(12-5-2-3-6-14(12)19-16)7-9-21(18)15(23)11-20(17(18)24)8-4-10-22/h2-3,5-6,19,22H,4,7-11H2,1H3/t18-/m0/s1
• InChIKey: TZZLRQLBLQJKMX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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: 164246681
• PubChem CID: 6569055

CALCULATED PROPERTIES

• Acid pKa: 14.956934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03449029
• LogD (pH = 7.4): 0.034490284
• Log P: 0.034490295
• Molar Refractivity: 89.9029 cm^3
• Polarizability: 35.51646 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds