2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 472065
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nccc1C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CCn1nccc1C
• InChI: InChI=1S/C21H30N6O2/c1-17-3-9-24-27(17)11-5-20(29)25-12-7-21(8-13-25)6-2-19(28)26(15-21)10-4-18-14-22-16-23-18/h3,9,14,16H,2,4-8,10-13,15H2,1H3,(H,22,23)
• InChIKey: UOJSPDZRPOMCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methylpyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0243014
• LogD (pH = 7.4): -0.28690687
• Log P: -0.23489618
• Molar Refractivity: 121.4174 cm^3
• Polarizability: 42.07421 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: 0.46
• LOG S: -2.5
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 6