2-ethoxy-1-[1-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase ID: 525407
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)COCC)CC(C2(CC1)CCN(Cc1cnccc1)CC2)CO
• Canonical SMILES: CCOCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H31N3O3/c1-2-26-16-19(25)23-11-7-20(18(14-23)15-24)5-9-22(10-6-20)13-17-4-3-8-21-12-17/h3-4,8,12,18,24H,2,5-7,9-11,13-16H2,1H3
• InChIKey: QGMDZRAFJQPSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[1-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-[1-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• Synonyms: [3-(ethoxyacetyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4128895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1744232
• LogD (pH = 7.4): -1.430497
• Log P: -0.24306211
• Molar Refractivity: 101.9091 cm^3
• Polarizability: 39.642567 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -1.71
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6