(1R,2S)-N1-butyl-N2-(1H-1,2,3,4-tetrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 651647
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: n1nc([nH]n1)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1[nH]nnn1
• InChI: InChI=1S/C14H24N6O2/c1-2-3-8-15-13(21)10-6-4-5-7-11(10)14(22)16-9-12-17-19-20-18-12/h10-11H,2-9H2,1H3,(H,15,21)(H,16,22)(H,17,18,19,20)/t10-,11+/m1/s1
• InChIKey: FYBZLROTMWDHHV-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-(1H-1,2,3,4-tetrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-(1H-1,2,3,4-tetrazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-(1H-tetrazol-5-ylmethyl)-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113311
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.87754464
• LogD (pH = 7.4): -1.2791876
• Log P: 0.32369632
• Molar Refractivity: 83.5974 cm^3
• Polarizability: 31.096766 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.28
• LOG S: -2.52
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7