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

• ChemBase ID: 566750
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCn1ncnc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)CCCn2cncn2)CCC1=O
• InChI: InChI=1S/C18H29N5O3/c24-11-3-9-22-13-18(7-5-17(22)26)6-2-8-21(12-18)16(25)4-1-10-23-15-19-14-20-23/h14-15,24H,1-13H2
• InChIKey: IHKSPKFFKOGHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2312843
• LogD (pH = 7.4): -1.2310416
• Log P: -1.2310385
• Molar Refractivity: 109.4559 cm^3
• Polarizability: 37.360577 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.38
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7