N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase ID: 781676
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N[C@@H]1[C@H](NC2CCCCCC2)CC1
• Canonical SMILES: O=C(Cn1c(C)nc2c1cccc2)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-15-22-19-10-6-7-11-20(19)25(15)14-21(26)24-18-13-12-17(18)23-16-8-4-2-3-5-9-16/h6-7,10-11,16-18,23H,2-5,8-9,12-14H2,1H3,(H,24,26)/t17-,18+/m1/s1
• InChIKey: AZTAPSWTDVEBCF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-(2-methyl-1,3-benzodiazol-1-yl)acetamide
• Synonyms: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-2-(2-methyl-1H-benzimidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95246273
• LogD (pH = 7.4): 0.3544968
• Log P: 2.905729
• Molar Refractivity: 102.3304 cm^3
• Polarizability: 41.644394 Å^3
• Polar Surface Area: 58.95 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: 3.13
• LOG S: -4.46
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5