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

• ChemBase ID: 480310
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1nccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)CCn1cccn1
• InChI: InChI=1S/C20H28N6O2/c27-18-3-7-20(15-25(18)11-4-17-13-21-16-22-17)6-1-9-24(14-20)19(28)5-12-26-10-2-8-23-26/h2,8,10,13,16H,1,3-7,9,11-12,14-15H2,(H,21,22)
• InChIKey: ZOBRULQRXRACHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0677058
• LogD (pH = 7.4): -0.3305576
• Log P: -0.27855003
• Molar Refractivity: 116.1137 cm^3
• Polarizability: 40.315475 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.42
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 6