9-[4-(1H-pyrazol-4-yl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 709791
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCc1c[nH]nc1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C22H29N5O2/c28-20(3-1-2-19-14-24-25-15-19)26-12-8-22(9-13-26)7-4-21(29)27(17-22)16-18-5-10-23-11-6-18/h5-6,10-11,14-15H,1-4,7-9,12-13,16-17H2,(H,24,25)
• InChIKey: HKWCTJYEDRATGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(1H-pyrazol-4-yl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[4-(1H-pyrazol-4-yl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[4-(1H-pyrazol-4-yl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7263212
• LogD (pH = 7.4): 0.8344475
• Log P: 0.836069
• Molar Refractivity: 111.4884 cm^3
• Polarizability: 42.576572 Å^3
• Polar Surface Area: 82.19 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: 0.81
• LOG S: -1.48
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6