9-(6-cyclopropylpyrimidin-4-yl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 863696
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C3CC3)ncn1)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)c2ncnc(c2)C2CC2)CCC1=O)O
• InChI: InChI=1S/C19H28N4O2/c1-14(24)11-23-12-19(5-4-18(23)25)6-8-22(9-7-19)17-10-16(15-2-3-15)20-13-21-17/h10,13-15,24H,2-9,11-12H2,1H3
• InChIKey: OGDCBGFLLNQQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-cyclopropylpyrimidin-4-yl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-cyclopropylpyrimidin-4-yl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(6-cyclopropylpyrimidin-4-yl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9533804
• LogD (pH = 7.4): 1.268403
• Log P: 1.2744195
• Molar Refractivity: 97.3283 cm^3
• Polarizability: 36.875217 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.63
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4