(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione hydrochloride

• ChemBase ID: 312812
• Molecular Formular: C28H37ClN4O2S
• Molecular Mass: 529.13698
• Monoisotopic Mass: 528.23257512
• SMILES: N1(CCN(CC1)c1nsc2c1cccc2)C[C@H]1[C@H](CN2C(=O)[C@H]3[C@@H]4CC[C@H]([C@H]3C2=O)C4)CCCC1.Cl
• Canonical SMILES: O=C1N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1.Cl
• InChI: InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1
• InChIKey: NEKCRUIRPWNMLK-SCIYSFAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane-3,5-dione hydrochloride
• IUPAC Traditional name: lurasidone hydrochloride
• Synonyms: Lurasidone HCl

Database IDs

• CAS Number: 367514-88-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6776115
• LogD (pH = 7.4): 3.4282584
• Log P: 4.5565495
• Molar Refractivity: 139.3304 cm^3
• Polarizability: 54.587322 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Dopamine Receptor

Product Information

• Salt Data: HCl