2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 400048
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H29N7O2/c1-15-23-17(25-24-15)3-4-18(28)26-9-2-7-20(12-26)8-5-19(29)27(13-20)10-6-16-11-21-14-22-16/h11,14H,2-10,12-13H2,1H3,(H,21,22)(H,23,24,25)
• InChIKey: DGUQLEWYABXVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.132346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0384138
• LogD (pH = 7.4): -0.22575234
• Log P: -0.16407411
• Molar Refractivity: 109.2462 cm^3
• Polarizability: 41.217407 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.98
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 6