N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

• ChemBase ID: 612116
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: n1c(c(OCC(=O)N[C@@H]2[C@H](NC3CCCCCCC3)CC2)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N[C@H]1CC[C@H]1NC1CCCCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-3-18-21(14-11-16(2)23-18)27-15-22(26)25-20-13-12-19(20)24-17-9-7-5-4-6-8-10-17/h11,14,17,19-20,24H,3-10,12-13,15H2,1-2H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: MVDPSRKFRXLPPG-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• Synonyms: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5296174
• LogD (pH = 7.4): 0.75715154
• Log P: 3.305231
• Molar Refractivity: 106.7997 cm^3
• Polarizability: 42.538044 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.25
• LOG S: -5.55
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7