(1R,3S)-3-amino-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclohexane-1-carboxamide

• ChemBase ID: 613833
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)[C@@H]1CCC[C@@H](C1)N)C
• InChI: InChI=1S/C16H24N2OS/c1-18(11-12-5-3-8-15(9-12)20-2)16(19)13-6-4-7-14(17)10-13/h3,5,8-9,13-14H,4,6-7,10-11,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: SMCFIORISQVTGZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-methyl-N-[3-(methylthio)benzyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63486904
• LogD (pH = 7.4): -0.23101473
• Log P: 2.389656
• Molar Refractivity: 86.16 cm^3
• Polarizability: 33.797142 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.88
• LOG S: -2.94
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4