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

• ChemBase ID: 594101
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)COC)CC(C2(CC1)CCN(Cc1ccccc1)CC2)CO
• Canonical SMILES: COCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-25-16-19(24)22-12-9-20(18(14-22)15-23)7-10-21(11-8-20)13-17-5-3-2-4-6-17/h2-6,18,23H,7-16H2,1H3
• InChIKey: CRDPBJWQCXHALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-benzyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[9-benzyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
• Synonyms: [9-benzyl-3-(methoxyacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4128895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3875127
• LogD (pH = 7.4): -0.67407227
• Log P: 0.6178024
• Molar Refractivity: 99.3174 cm^3
• Polarizability: 38.695873 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.41
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5