1-(oxan-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 768682
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: C1(C(=O)O)CN(C2CCOCC2)CCN(C1)Cc1nn[nH]c1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C1CCOCC1)Cc1nn[nH]c1
• InChI: InChI=1S/C14H23N5O3/c20-14(21)11-8-18(10-12-7-15-17-16-12)3-4-19(9-11)13-1-5-22-6-2-13/h7,11,13H,1-6,8-10H2,(H,20,21)(H,15,16,17)
• InChIKey: CCASOLYYCFTLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(oxan-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(tetrahydro-2H-pyran-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4753652
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.349375
• LogD (pH = 7.4): -3.3600838
• Log P: -3.340917
• Molar Refractivity: 81.4894 cm^3
• Polarizability: 31.225075 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.92
• LOG S: -4.31
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 4