9-(1-methylcyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 734946
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1(C)CCCCC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C23H33N3O2/c1-22(8-3-2-4-9-22)21(28)25-15-11-23(12-16-25)10-5-20(27)26(18-23)17-19-6-13-24-14-7-19/h6-7,13-14H,2-5,8-12,15-18H2,1H3
• InChIKey: GZTXQJSGFHPVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-methylcyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1-methylcyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-methylcyclohexyl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3683152
• LogD (pH = 7.4): 2.4763048
• Log P: 2.4779243
• Molar Refractivity: 109.5803 cm^3
• Polarizability: 42.80399 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -2.98
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3