1-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethan-1-one

• ChemBase ID: 554441
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: N1(C(=O)CO)CC(C2(CC1)CCN(CC1CC1)CC2)CO
• Canonical SMILES: OCC(=O)N1CCC2(C(C1)CO)CCN(CC2)CC1CC1
• InChI: InChI=1S/C16H28N2O3/c19-11-14-10-18(15(21)12-20)8-5-16(14)3-6-17(7-4-16)9-13-1-2-13/h13-14,19-20H,1-12H2
• InChIKey: WFOYNKOQARKCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-hydroxyethanone
• Synonyms: 2-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.337909
• LogD (pH = 7.4): -3.0061283
• Log P: -0.96922
• Molar Refractivity: 81.8956 cm^3
• Polarizability: 32.001778 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.36
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4