methyl 6-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate

• ChemBase ID: 409120
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(C(=O)OC)ncn1)CC2)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-28-20(27)17-11-18(23-15-22-17)24-9-7-21(8-10-24)12-19(26)25(14-21)13-16-5-3-2-4-6-16/h2-6,11,15H,7-10,12-14H2,1H3
• InChIKey: XKWRLNCMGPONFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• Synonyms: methyl 6-(2-benzyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1056392
• LogD (pH = 7.4): 2.1060073
• Log P: 2.1060119
• Molar Refractivity: 106.2914 cm^3
• Polarizability: 40.038563 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.42
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5