N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 515282
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1nn(c(n1)C)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)CCn1nnnc1C
• InChI: InChI=1S/C13H21N5O/c1-9-15-16-17-18(9)8-7-13(19)14-12-6-5-10-3-2-4-11(10)12/h10-12H,2-8H2,1H3,(H,14,19)/t10-,11-,12-/m0/s1
• InChIKey: WTFHLVXOJGJYKP-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: 3-(5-methyl-1H-tetrazol-1-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3814945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5950418
• LogD (pH = 7.4): 0.59504247
• Log P: 0.59504247
• Molar Refractivity: 83.7104 cm^3
• Polarizability: 27.200659 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: 0.66
• LOG S: -1.69
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4