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

• ChemBase ID: 742789
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(nc(ccn1)NC)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)22-12-17(8-5-15(22)23)7-4-10-21(11-17)16-19-9-6-14(18-3)20-16/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,19,20)
• InChIKey: LQJOKQYQULVWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4908885
• LogD (pH = 7.4): 1.5597287
• Log P: 1.7176348
• Molar Refractivity: 93.7797 cm^3
• Polarizability: 34.51117 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: 3.15
• LOG S: -4.21
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3