N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 477007
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H21N5O/c23-17(19-16-9-8-13-2-1-3-15(13)16)14-6-4-12(5-7-14)10-22-11-18-20-21-22/h4-7,11,13,15-16H,1-3,8-10H2,(H,19,23)/t13-,15-,16-/m0/s1
• InChIKey: NQGVNVWXSWVVHQ-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1390374
• LogD (pH = 7.4): 2.1390376
• Log P: 2.1390378
• Molar Refractivity: 100.3545 cm^3
• Polarizability: 32.864956 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.59
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4