[9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 516761
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-14-16-13-20-10-6-19(16)7-11-23(12-8-19)18-21-9-5-17(22-18)15-3-1-2-4-15/h5,9,15-16,20,24H,1-4,6-8,10-14H2
• InChIKey: NOFJBVYTWJJNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3222976
• LogD (pH = 7.4): -0.5864266
• Log P: 1.9042081
• Molar Refractivity: 96.987 cm^3
• Polarizability: 37.1814 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.69
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3