2-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-7-methyl-2,7-diazaspiro[4.4]nonane

• ChemBase ID: 449095
• Molecular Formular: C27H28N6O2
• Molecular Mass: 468.55022
• Monoisotopic Mass: 468.22737417
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N1CC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H28N6O2/c1-31-12-9-27(16-31)10-13-32(17-27)25(34)20-15-29-33(24(20)18-6-7-18)26-28-11-8-21(30-26)23-14-19-4-2-3-5-22(19)35-23/h2-5,8,11,14-15,18H,6-7,9-10,12-13,16-17H2,1H3
• InChIKey: GTLOPFQZOJZAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• IUPAC Traditional name: 2-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• Synonyms: 2-({1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-7-methyl-2,7-diazaspiro[4.4]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2045395
• LogD (pH = 7.4): 1.426729
• Log P: 2.951077
• Molar Refractivity: 133.9083 cm^3
• Polarizability: 52.6634 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.32
• LOG S: -5.45
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4