2-(azocan-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 539237
• Molecular Formular: C17H33N3O
• Molecular Mass: 295.46342
• Monoisotopic Mass: 295.26236269
• SMILES: N1(CC(CNC(=O)CN2CCCCCCC2)CC1)C(C)C
• Canonical SMILES: O=C(CN1CCCCCCC1)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C17H33N3O/c1-15(2)20-11-8-16(13-20)12-18-17(21)14-19-9-6-4-3-5-7-10-19/h15-16H,3-14H2,1-2H3,(H,18,21)
• InChIKey: KSCGHTWERDBIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(azocan-1-yl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]acetamide
• Synonyms: 2-azocan-1-yl-N-[(1-isopropylpyrrolidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.120249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4957485
• LogD (pH = 7.4): -1.5122492
• Log P: 1.6821676
• Molar Refractivity: 88.8723 cm^3
• Polarizability: 34.849754 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.04
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5