N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 480818
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: n1(c(nnc1)CCNC(=O)C1NCC2(C1)CCNCC2)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C15H26N6O/c1-2-21-11-19-20-13(21)3-6-17-14(22)12-9-15(10-18-12)4-7-16-8-5-15/h11-12,16,18H,2-10H2,1H3,(H,17,22)
• InChIKey: KMWPGUOPMGZZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -7.98211
• LogD (pH = 7.4): -6.692468
• Log P: -1.5411639
• Molar Refractivity: 86.3384 cm^3
• Polarizability: 32.938927 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.36
• LOG S: -1.58
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5