N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(morpholin-4-yl)benzamide

• ChemBase ID: 601853
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(18-9-5-6-10-21(18)25-13-15-27-16-14-25)24-20-12-11-19(20)23-17-7-3-1-2-4-8-17/h5-6,9-10,17,19-20,23H,1-4,7-8,11-16H2,(H,24,26)/t19-,20+/m1/s1
• InChIKey: LDSCOIPTKJJGFU-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(morpholin-4-yl)benzamide
• Synonyms: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-2-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12200738
• LogD (pH = 7.4): 0.81147003
• Log P: 3.341873
• Molar Refractivity: 108.7572 cm^3
• Polarizability: 41.955322 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.69
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5