N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase ID: 592487
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(c1cnccc1)NCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cccnc1)NCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H25N3O3/c21-16(14-2-1-6-18-13-14)20-8-7-19-15-3-9-23-17(12-15)4-10-22-11-5-17/h1-2,6,13,15,19H,3-5,7-12H2,(H,20,21)
• InChIKey: NKLCYBGUNMEVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8913312
• LogD (pH = 7.4): -2.9544768
• Log P: -0.68837273
• Molar Refractivity: 87.4412 cm^3
• Polarizability: 33.990273 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -1.96
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5