(1R,2S)-N-butyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase ID: 787731
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CCCC2)CC(C1)c1ncccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H29N3O2/c1-2-3-11-22-19(24)16-8-4-5-9-17(16)20(25)23-13-15(14-23)18-10-6-7-12-21-18/h6-7,10,12,15-17H,2-5,8-9,11,13-14H2,1H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: CQTVATOKAZTGMP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-butyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-butyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-butyl-2-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.588563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0670457
• LogD (pH = 7.4): 2.0995882
• Log P: 2.1000204
• Molar Refractivity: 97.0147 cm^3
• Polarizability: 38.01079 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -1.7
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6