9-(2-aminopyrimidin-4-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 455109
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(ncc1)N)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C16H23N5O/c17-15-18-8-4-13(19-15)20-9-6-16(7-10-20)5-3-14(22)21(11-16)12-1-2-12/h4,8,12H,1-3,5-7,9-11H2,(H2,17,18,19)
• InChIKey: XYMPLGQRKCDDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminopyrimidin-4-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-aminopyrimidin-4-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-aminopyrimidin-4-yl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3647501
• LogD (pH = 7.4): 0.70330364
• Log P: 0.95220476
• Molar Refractivity: 86.4841 cm^3
• Polarizability: 31.951336 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.07
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2