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

• ChemBase ID: 390214
• Molecular Formular: C15H24N6O3
• Molecular Mass: 336.38946
• Monoisotopic Mass: 336.19098866
• SMILES: n1nn(cn1)CCCN1C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1CCCn1cnnn1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C15H24N6O3/c1-12(22)19-7-3-15(4-8-19)9-13(14(23)24)20(10-15)5-2-6-21-11-16-17-18-21/h11,13H,2-10H2,1H3,(H,23,24)
• InChIKey: QBYFHBKDNPSABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.7
• LOG S: -4.43
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.990714
• LogD (pH = 7.4): -3.9914181
• Log P: -3.990718
• 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
• Acid pKa: 1.3195076
• H Acceptors: 7