2-acetyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 384116
• Molecular Formular: C15H24N6O3
• Molecular Mass: 336.38946
• Monoisotopic Mass: 336.19098866
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC2)CCCn1nnnc1)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C15H24N6O3/c1-12(22)21-10-15(9-13(21)14(23)24)3-7-19(8-4-15)5-2-6-20-11-16-17-18-20/h11,13H,2-10H2,1H3,(H,23,24)
• InChIKey: ZJKJPLLPVFMQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[3-(1H-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7484114
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.996626
• LogD (pH = 7.4): -3.994428
• Log P: -3.9920883
• Molar Refractivity: 99.4558 cm^3
• Polarizability: 33.006416 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.7
• LOG S: -2.37
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5