N-ethyl-6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide

• ChemBase ID: 687244
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)NCC)cc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2ccc(cn2)C(=O)NCC)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-2-21-19(27)16-4-5-17(22-14-16)23-11-8-20(9-12-23)7-6-18(26)24(15-20)10-3-13-25/h4-5,14,25H,2-3,6-13,15H2,1H3,(H,21,27)
• InChIKey: INUDFNQCQSVIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• Synonyms: N-ethyl-6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.05396977
• LogD (pH = 7.4): 0.14233916
• Log P: 0.14360017
• Molar Refractivity: 105.6867 cm^3
• Polarizability: 39.58206 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.65
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6