2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 581109
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C14H24N6O2/c21-12-5-8-19(9-12)14(22)11-20-13(15-16-17-20)10-18-6-3-1-2-4-7-18/h12,21H,1-11H2/t12-/m1/s1
• InChIKey: GFOQWZYZPFEWEY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
• Synonyms: (3R)-1-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1746507
• LogD (pH = 7.4): -1.0383363
• Log P: -0.9612976
• Molar Refractivity: 94.7064 cm^3
• Polarizability: 31.295328 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.01
• LOG S: -0.49
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4