2-(3-phenylpropyl)-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 546982
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncccn1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)c1ncccn1
• InChI: InChI=1S/C21H26N4O/c26-19-16-21(9-14-24(15-10-21)20-22-11-5-12-23-20)17-25(19)13-4-8-18-6-2-1-3-7-18/h1-3,5-7,11-12H,4,8-10,13-17H2
• InChIKey: VAAOJVHMQFPYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-phenylpropyl)-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-phenylpropyl)-8-(2-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7319918
• LogD (pH = 7.4): 2.7342145
• Log P: 2.734243
• Molar Refractivity: 103.6266 cm^3
• Polarizability: 39.280754 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.89
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5