N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase ID: 365855
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCCCCC2)CC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N[C@H]1CC[C@H]1NC1CCCCCC1)OC
• InChI: InChI=1S/C21H32N2O3/c1-25-17-9-12-20(26-2)15(13-17)14-21(24)23-19-11-10-18(19)22-16-7-5-3-4-6-8-16/h9,12-13,16,18-19,22H,3-8,10-11,14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: BGLDBZNSUAOJGN-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide
• Synonyms: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-2-(2,5-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.507932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10273589
• LogD (pH = 7.4): 0.58637846
• Log P: 3.1171525
• Molar Refractivity: 102.2319 cm^3
• Polarizability: 40.57669 Å^3
• Polar Surface Area: 59.59 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: 2.69
• LOG S: -4.13
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7