9-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 498369
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: n1c(nc(cc1N1CCC(N2CC3(OCC2)CCCC3)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C22H35N5O/c1-18-16-20(24-21(23-18)26-10-4-5-11-26)25-12-6-19(7-13-25)27-14-15-28-22(17-27)8-2-3-9-22/h16,19H,2-15,17H2,1H3
• InChIKey: MYGIHIQRMHDEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3420857
• LogD (pH = 7.4): 1.7214262
• Log P: 3.1630106
• Molar Refractivity: 114.7999 cm^3
• Polarizability: 43.186745 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -4.22
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3