(1R,3S)-3-amino-N-{3-[(4-chlorophenyl)sulfanyl]propyl}cyclohexane-1-carboxamide

• ChemBase ID: 846742
• Molecular Formular: C16H23ClN2OS
• Molecular Mass: 326.88462
• Monoisotopic Mass: 326.12196205
• SMILES: C(=O)([C@H]1C[C@@H](N)CCC1)NCCCSc1ccc(Cl)cc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2OS/c17-13-5-7-15(8-6-13)21-10-2-9-19-16(20)12-3-1-4-14(18)11-12/h5-8,12,14H,1-4,9-11,18H2,(H,19,20)/t12-,14+/m1/s1
• InChIKey: SEGHKASOXFVFQA-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-{3-[(4-chlorophenyl)sulfanyl]propyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-{3-[(4-chlorophenyl)sulfanyl]propyl}cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-{3-[(4-chlorophenyl)thio]propyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.22107093
• LogD (pH = 7.4): 0.1827817
• Log P: 2.8034542
• Molar Refractivity: 90.4591 cm^3
• Polarizability: 35.653282 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.16
• LOG S: -4.28
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6