[3-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 659291
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(N1CCC2(C(CN(CC2)CCOC)CO)CC1)c1ccncc1
• Canonical SMILES: COCCN1CCC2(C(C1)CO)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H29N3O3/c1-25-13-12-21-9-4-19(17(14-21)15-23)5-10-22(11-6-19)18(24)16-2-7-20-8-3-16/h2-3,7-8,17,23H,4-6,9-15H2,1H3
• InChIKey: HJEAVVCIWUQVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-isonicotinoyl-3-(2-methoxyethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6533575
• LogD (pH = 7.4): -2.1902893
• Log P: -0.3430227
• Molar Refractivity: 97.8085 cm^3
• Polarizability: 37.593014 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.28
• LOG S: -1.95
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5