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

• ChemBase ID: 504627
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC=CCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C22H31N3O/c26-21-8-9-22(18-25(21)17-20-7-4-12-23-15-20)10-13-24(14-11-22)16-19-5-2-1-3-6-19/h1-2,4,7,12,15,19H,3,5-6,8-11,13-14,16-18H2
• InChIKey: AQRRVXGEXWABNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclohex-3-en-1-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(cyclohex-3-en-1-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-cyclohexen-1-ylmethyl)-2-(3-pyridinylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2193884
• LogD (pH = 7.4): -0.48579827
• Log P: 2.3338752
• Molar Refractivity: 106.4675 cm^3
• Polarizability: 41.050774 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.94
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4