2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide

• ChemBase ID: 408933
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C18H25N5O/c24-18(12-23-21-16-8-4-5-9-17(16)22-23)20-15-11-10-14(15)19-13-6-2-1-3-7-13/h4-5,8-9,13-15,19H,1-3,6-7,10-12H2,(H,20,24)/t14-,15+/m1/s1
• InChIKey: BBMANMZAESFECQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8742853
• LogD (pH = 7.4): -0.1272454
• Log P: 2.3414986
• Molar Refractivity: 103.0197 cm^3
• Polarizability: 37.14384 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.65
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5