5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 377326
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccccc4)CCC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-19-18(12-22-16-23-19)20(27)25-11-5-9-21(15-25)8-4-10-24(14-21)13-17-6-2-1-3-7-17/h1-3,6-7,12,16H,4-5,8-11,13-15H2,(H,22,23,26)
• InChIKey: ZPNIIIYMMCDBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-3H-pyrimidin-4-one
• Synonyms: 5-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8318757
• LogD (pH = 7.4): -0.2618387
• Log P: 0.8748893
• Molar Refractivity: 104.5443 cm^3
• Polarizability: 40.1925 Å^3
• Polar Surface Area: 65.01 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: 0.47
• LOG S: -2.27
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3