N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]propanamide

• ChemBase ID: 640375
• Molecular Formular: C16H31N3O2
• Molecular Mass: 297.43624
• Monoisotopic Mass: 297.24162725
• SMILES: C12(C(CN(CCC(=O)NCC)CC1)CO)CCN(CC2)C
• Canonical SMILES: CCNC(=O)CCN1CCC2(C(C1)CO)CCN(CC2)C
• InChI: InChI=1S/C16H31N3O2/c1-3-17-15(21)4-8-19-11-7-16(14(12-19)13-20)5-9-18(2)10-6-16/h14,20H,3-13H2,1-2H3,(H,17,21)
• InChIKey: DAHANNMYVARVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]propanamide
• IUPAC Traditional name: N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]propanamide
• Synonyms: N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undec-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.504634
• LogD (pH = 7.4): -5.2382092
• Log P: -0.6709061
• Molar Refractivity: 86.2317 cm^3
• Polarizability: 33.62167 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.42
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5