9-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 849548
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H29N5O2/c1-22-14-19(6-4-17(22)26)7-11-23(12-8-19)18-20-9-5-16(21-18)24-10-2-3-15(25)13-24/h5,9,15,25H,2-4,6-8,10-14H2,1H3
• InChIKey: LPTZTZSPVBTXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[4-(3-hydroxy-1-piperidinyl)-2-pyrimidinyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04698134
• LogD (pH = 7.4): 1.0838201
• Log P: 1.1990726
• Molar Refractivity: 102.5046 cm^3
• Polarizability: 38.102623 Å^3
• Polar Surface Area: 72.8 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: 1.09
• LOG S: -2.75
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2