N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase ID: 757155
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(c1cc2c(NCCC2)cc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCCN2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H26N2O3/c22-18(15-3-4-17-14(12-15)2-1-8-20-17)21-16-5-9-24-19(13-16)6-10-23-11-7-19/h3-4,12,16,20H,1-2,5-11,13H2,(H,21,22)
• InChIKey: YXSKCQYPBMHKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.869836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8404101
• LogD (pH = 7.4): 0.8508042
• Log P: 0.8509384
• Molar Refractivity: 94.9781 cm^3
• Polarizability: 35.527287 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -3.97
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2