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

• ChemBase ID: 190553
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCO)c1c([nH]2)cccc1
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c1-19(2)17-13(12-6-3-4-7-14(12)20-17)10-15-18(25)21(8-5-9-23)11-16(24)22(15)19/h3-4,6-7,15,20,23H,5,8-11H2,1-2H3/t15-/m0/s1
• InChIKey: STTQPWGUEOUBMQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-hydroxypropyl)-2,2-dimethyl-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-(3-hydroxypropyl)-2,2-dimethyl-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: 164246463
• PubChem CID: 1745564

CALCULATED PROPERTIES

• Acid pKa: 15.13876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2988761
• LogD (pH = 7.4): 0.2988761
• Log P: 0.2988761
• Molar Refractivity: 94.2466 cm^3
• Polarizability: 37.35805 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