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

• ChemBase ID: 727818
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(nc(ccn1)NC)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nccc(n2)NC)CCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-19-15-6-9-20-17(21-15)23-10-3-7-18(14-23)8-5-16(24)22(13-18)11-4-12-25-2/h6,9H,3-5,7-8,10-14H2,1-2H3,(H,19,20,21)
• InChIKey: KLHWFUBGODAROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26951027
• LogD (pH = 7.4): 0.79932994
• Log P: 0.95723605
• Molar Refractivity: 100.5212 cm^3
• Polarizability: 37.05884 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.87
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6