2-[4-(methylamino)pyrimidin-2-yl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 467253
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-19-15-3-8-20-17(21-15)22-10-7-18(13-22)6-2-9-23(16(18)24)14-4-11-25-12-5-14/h3,8,14H,2,4-7,9-13H2,1H3,(H,19,20,21)
• InChIKey: PUYYZSPJOCAXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylamino)pyrimidin-2-yl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[4-(methylamino)pyrimidin-2-yl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[4-(methylamino)-2-pyrimidinyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40777788
• LogD (pH = 7.4): 0.6604563
• Log P: 0.81689614
• Molar Refractivity: 98.6926 cm^3
• Polarizability: 36.338516 Å^3
• Polar Surface Area: 70.59 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: 2.18
• LOG S: -3.58
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3