9-[(3-methylpyridin-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 847596
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cncc1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ccncc2C)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-17-14-23-11-7-18(17)15-24-12-9-22(10-13-24)8-6-21(27)25(16-22)19-2-4-20(26)5-3-19/h7,11,14,19-20,26H,2-6,8-10,12-13,15-16H2,1H3/t19-,20-
• InChIKey: IZNILFNYWAIJOH-MXVIHJGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-methylpyridin-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3-methylpyridin-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(trans-4-hydroxycyclohexyl)-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6223706
• LogD (pH = 7.4): 0.041559186
• Log P: 1.5074869
• Molar Refractivity: 107.3308 cm^3
• Polarizability: 41.82342 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -1.69
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3