(1R,3S)-7-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 317624
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H24N4O3/c21-11-10-12(22)16(11)5-8-19(9-6-16)15(23)14-18-17-13-4-2-1-3-7-20(13)14/h11-12,21-22H,1-10H2/t11-,12+
• InChIKey: JFIAYAQGXKXRHP-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0834683
• LogD (pH = 7.4): -1.0833994
• Log P: -1.0833985
• Molar Refractivity: 85.9646 cm^3
• Polarizability: 32.032772 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -2.07
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 1