2-cyclopropyl-9-(pyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 677493
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncccn1)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)c1ncccn1
• InChI: InChI=1S/C16H22N4O/c21-14-4-5-16(12-20(14)13-2-3-13)6-10-19(11-7-16)15-17-8-1-9-18-15/h1,8-9,13H,2-7,10-12H2
• InChIKey: OYBFLNJOFMZOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-(pyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-(pyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.184422
• LogD (pH = 7.4): 1.1866448
• Log P: 1.1866732
• Molar Refractivity: 81.4702 cm^3
• Polarizability: 30.806166 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -2.69
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2