(1R,9R,10S)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

• ChemBase ID: 128114
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: Clc1ccc2O[C@@]34NC(=O)C[C@@H](c2c1)[C@H]3CN(C)CC4
• Canonical SMILES: CN1C[C@@H]2[C@H]3CC(=O)N[C@]2(CC1)Oc1c3cc(Cl)cc1
• InChI: InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m0/s1
• InChIKey: MJRPHRMGEKCADU-JVLSTEMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10S)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3,5,7-trien-16-one
• IUPAC Traditional name: lortalamine
• Synonyms: Lortalamine

Database IDs

• CAS Number: 70384-91-7
• PubChem SID: 162222428
• PubChem CID: 51047; 6917700
• Chemspider ID: 16736803
• KEGG ID: D04781
• Unique Ingredient Identifier: 9GIR4SV22T
• Wikipedia Title: Lortalamine

CALCULATED PROPERTIES

• Acid pKa: 9.819727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70811874
• LogD (pH = 7.4): 1.0609018
• Log P: 1.859539
• Molar Refractivity: 75.951 cm^3
• Polarizability: 30.005573 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal (98%)
• Half Life: 5 hours