[9-(2-ethoxyethyl)-3-(2-methylpyridin-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 334463
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: N1(c2cc(ncc2)C)CC(C2(CC1)CCN(CC2)CCOCC)CO
• Canonical SMILES: CCOCCN1CCC2(CC1)CCN(CC2CO)c1ccnc(c1)C
• InChI: InChI=1S/C20H33N3O2/c1-3-25-13-12-22-9-5-20(6-10-22)7-11-23(15-18(20)16-24)19-4-8-21-17(2)14-19/h4,8,14,18,24H,3,5-7,9-13,15-16H2,1-2H3
• InChIKey: FLDGCOJTAMVQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(2-ethoxyethyl)-3-(2-methylpyridin-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(2-ethoxyethyl)-3-(2-methylpyridin-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(2-ethoxyethyl)-3-(2-methylpyridin-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7862186
• LogD (pH = 7.4): -2.1101072
• Log P: 0.9552069
• Molar Refractivity: 102.7054 cm^3
• Polarizability: 39.491978 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -1.94
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6