9-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 615558
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H29N5O2/c1-17(2)27-15-19(13-24-27)21(29)25-11-7-22(8-12-25)6-3-20(28)26(16-22)14-18-4-9-23-10-5-18/h4-5,9-10,13,15,17H,3,6-8,11-12,14,16H2,1-2H3
• InChIKey: DFIPRGKVGNUBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7542094
• LogD (pH = 7.4): 0.86220556
• Log P: 0.8638253
• Molar Refractivity: 122.6184 cm^3
• Polarizability: 42.290085 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.04
• LOG S: -2.13
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4