(2S)-1-acetyl-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 718773
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H](C(=O)NCc2c(N3CCCCCCC3)nccc2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-16(25)24-14-8-10-18(24)20(26)22-15-17-9-7-11-21-19(17)23-12-5-3-2-4-6-13-23/h7,9,11,18H,2-6,8,10,12-15H2,1H3,(H,22,26)/t18-/m0/s1
• InChIKey: NIZFYPIVPLXUKO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.45
• LOG S: -3.93
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 102.8909 cm^3
• Polarizability: 39.152737 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.266109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1803589
• LogD (pH = 7.4): 1.8539279
• Log P: 1.8783399