1-(2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 500421
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1c(N2CC3(CN(CC3)C)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C18H29N5O/c1-21-12-7-18(13-21)6-2-9-23(14-18)17-19-8-3-16(20-17)22-10-4-15(24)5-11-22/h3,8,15,24H,2,4-7,9-14H2,1H3
• InChIKey: YYTFEZCOCCMKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-[2-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)pyrimidin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177716
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7710936
• LogD (pH = 7.4): -0.21187663
• Log P: 1.4049087
• Molar Refractivity: 98.3449 cm^3
• Polarizability: 36.55651 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.34
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2