(1R,2S)-N1-butyl-N2-[(5-chlorothiophen-2-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 528005
• Molecular Formular: C17H25ClN2O2S
• Molecular Mass: 356.9106
• Monoisotopic Mass: 356.13252673
• SMILES: s1c(ccc1CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)Cl
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN2O2S/c1-2-3-10-19-16(21)13-6-4-5-7-14(13)17(22)20-11-12-8-9-15(18)23-12/h8-9,13-14H,2-7,10-11H2,1H3,(H,19,21)(H,20,22)/t13-,14+/m1/s1
• InChIKey: FWWGNQKOTQEPKZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-[(5-chlorothiophen-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-[(5-chlorothiophen-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-[(5-chloro-2-thienyl)methyl]-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6776617
• LogD (pH = 7.4): 3.6776621
• Log P: 3.6776621
• Molar Refractivity: 92.8644 cm^3
• Polarizability: 36.57197 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.82
• LOG S: -4.21
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7