N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 835955
• Molecular Formular: C14H25N5S
• Molecular Mass: 295.4468
• Monoisotopic Mass: 295.18306683
• SMILES: n1c([nH]nc1)SCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H25N5S/c1-3-14(5-7-15-8-6-14)4-2-12(1)16-9-10-20-13-17-11-18-19-13/h11-12,15-16H,1-10H2,(H,17,18,19)
• InChIKey: CSDHIJGQRZFHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.216084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.7268
• LogD (pH = 7.4): -2.8230052
• Log P: -0.37308687
• Molar Refractivity: 85.3474 cm^3
• Polarizability: 33.01699 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -1.76
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5