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

• ChemBase ID: 196271
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCO)Cc1c([C@H]2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c([C@H]2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c27-12-6-11-25-14-20(28)26-19(23(25)29)13-17-16-9-4-5-10-18(16)24-21(17)22(26)15-7-2-1-3-8-15/h1-5,7-10,19,22,24,27H,6,11-14H2/t19-,22+/m0/s1
• InChIKey: GLQRJGQVJYNQFT-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,8S)-6-(3-hydroxypropyl)-2-phenyl-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: (2R,8S)-6-(3-hydroxypropyl)-2-phenyl-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: 164252181
• PubChem CID: 7083684

CALCULATED PROPERTIES

• Acid pKa: 15.100736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3859646
• LogD (pH = 7.4): 1.3859646
• Log P: 1.3859646
• Molar Refractivity: 109.4724 cm^3
• Polarizability: 43.26809 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds