(1S,2R)-N1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 676379
• Molecular Formular: C15H24N6O2S
• Molecular Mass: 352.45506
• Monoisotopic Mass: 352.16814504
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H24N6O2S/c1-3-8-16-13(22)11-6-4-5-7-12(11)14(23)17-9-10-24-15-18-19-20-21(15)2/h3,11-12H,1,4-10H2,2H3,(H,16,22)(H,17,23)/t11-,12+/m1/s1
• InChIKey: GYKWMTDZENFTNQ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-allyl-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91158587
• LogD (pH = 7.4): 0.9115862
• Log P: 0.9115862
• Molar Refractivity: 106.6873 cm^3
• Polarizability: 35.682583 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.84
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8