2-[3-(1H-1,2,3-triazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 840625
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: n1nccn1CCCN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: O=C1CCC2(CN1CCCn1nncc1)CCNCC2
• InChI: InChI=1S/C14H23N5O/c20-13-2-3-14(4-6-15-7-5-14)12-18(13)9-1-10-19-11-8-16-17-19/h8,11,15H,1-7,9-10,12H2
• InChIKey: SOSWIPOFBNZGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,2,3-triazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(1,2,3-triazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(1H-1,2,3-triazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6196811
• LogD (pH = 7.4): -2.932303
• Log P: -0.3996703
• Molar Refractivity: 88.0703 cm^3
• Polarizability: 29.64846 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -2.58
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4