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

• ChemBase ID: 315207
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1ncc(c1)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-17-12-23-26(13-17)15-20(28)24-10-6-21(7-11-24)5-2-19(27)25(16-21)14-18-3-8-22-9-4-18/h3-4,8-9,12-13H,2,5-7,10-11,14-16H2,1H3
• InChIKey: HKWNXXDUBRJIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(4-methylpyrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-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): 0.3145575
• LogD (pH = 7.4): 0.4226432
• Log P: 0.42426413
• Molar Refractivity: 117.3206 cm^3
• Polarizability: 40.662685 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: 0.63
• LOG S: -1.22
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4