8-(2,6-diaminopyrimidin-4-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 382409
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C(C)C)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C16H26N6O/c1-11(2)22-10-16(6-4-14(22)23)5-3-7-21(9-16)13-8-12(17)19-15(18)20-13/h8,11H,3-7,9-10H2,1-2H3,(H4,17,18,19,20)
• InChIKey: NDDJJGPGQFFBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,6-diaminopyrimidin-4-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2,6-diaminopyrimidin-4-yl)-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2,6-diamino-4-pyrimidinyl)-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.081669
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28998023
• LogD (pH = 7.4): 1.0010396
• Log P: 1.1814623
• Molar Refractivity: 93.3002 cm^3
• Polarizability: 33.8195 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.34
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 2