methyl 6-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate

• ChemBase ID: 695025
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)OC)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ccc(cn2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-26-18(25)15-4-5-16(20-12-15)21-9-2-7-19(13-21)8-6-17(24)22(14-19)10-3-11-23/h4-5,12,23H,2-3,6-11,13-14H2,1H3
• InChIKey: WDFWMGAJYRUHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate
• Synonyms: methyl 6-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83024824
• LogD (pH = 7.4): 0.871309
• Log P: 0.87186027
• Molar Refractivity: 98.8343 cm^3
• Polarizability: 37.50158 Å^3
• Polar Surface Area: 82.97 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: 1.27
• LOG S: -2.92
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6