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

• ChemBase ID: 371223
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(nc(ccn1)NCC)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nccc(n2)NCC)CCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-2-19-15-6-9-20-17(21-15)23-10-3-7-18(14-23)8-5-16(25)22(13-18)11-4-12-24/h6,9,24H,2-5,7-8,10-14H2,1H3,(H,19,20,21)
• InChIKey: BPVLMNZPEJCHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.54531294
• LogD (pH = 7.4): 0.52024347
• Log P: 0.67091745
• Molar Refractivity: 100.5186 cm^3
• Polarizability: 36.987766 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.78
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6