2-cyclopentyl-8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 693904
• Molecular Formular: C19H28FN5O
• Molecular Mass: 361.4569232
• Monoisotopic Mass: 361.22778876
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H28FN5O/c1-21-17-15(20)11-22-18(23-17)24-10-4-8-19(12-24)9-7-16(26)25(13-19)14-5-2-3-6-14/h11,14H,2-10,12-13H2,1H3,(H,21,22,23)
• InChIKey: XEMCLASMUUDRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-8-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.694859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.281962
• LogD (pH = 7.4): 2.4391952
• Log P: 2.4416556
• Molar Refractivity: 101.2419 cm^3
• Polarizability: 37.16751 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -5.39
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3