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

• ChemBase ID: 839909
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: n1nn(cn1)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1cnnn1
• InChI: InChI=1S/C12H19N5O/c18-12(6-7-17-8-13-15-16-17)14-11-5-4-9-2-1-3-10(9)11/h8-11H,1-7H2,(H,14,18)/t9-,10-,11-/m0/s1
• InChIKey: GJFGFBBBDDOXRM-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47197756
• LogD (pH = 7.4): 0.47197774
• Log P: 0.47197774
• Molar Refractivity: 79.2697 cm^3
• Polarizability: 25.445726 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: 0.93
• LOG S: -1.81
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4