(1R,3S)-3-amino-N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]cyclohexane-1-carboxamide

• ChemBase ID: 447969
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(CCN(C(=O)[C@H]1C[C@@H](N)CCC1)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1CCC[C@@H](C1)N)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O3S/c1-3-20(18(21)15-5-4-6-16(19)13-15)11-12-24(22,23)17-9-7-14(2)8-10-17/h7-10,15-16H,3-6,11-13,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VGZMOIZLSCMTSX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.128828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3104359
• LogD (pH = 7.4): -0.635146
• Log P: 1.7014136
• Molar Refractivity: 96.1743 cm^3
• Polarizability: 38.49421 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.99
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6