2-(2-hydroxyethyl)-8-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 860859
• Molecular Formular: C16H26N6O3
• Molecular Mass: 350.41604
• Monoisotopic Mass: 350.20663872
• SMILES: n1nn(cn1)CCCC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCCn2cnnn2)CCC1=O
• InChI: InChI=1S/C16H26N6O3/c23-10-9-21-12-16(6-4-15(21)25)5-2-7-20(11-16)14(24)3-1-8-22-13-17-18-19-22/h13,23H,1-12H2
• InChIKey: HOLFOQLTPYKBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[4-(1H-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6528735
• LogD (pH = 7.4): -1.6528728
• Log P: -1.6528727
• Molar Refractivity: 103.9896 cm^3
• Polarizability: 34.71038 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.85
• LOG S: -2.34
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6