(1S,2S)-N2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase ID: 584140
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: o1c(nnc1C1CCC1)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: N[C@@H]1[C@@H](Nc2nnc(o2)C2CCC2)Cc2c1cccc2
• InChI: InChI=1S/C15H18N4O/c16-13-11-7-2-1-4-10(11)8-12(13)17-15-19-18-14(20-15)9-5-3-6-9/h1-2,4,7,9,12-13H,3,5-6,8,16H2,(H,17,19)/t12-,13-/m0/s1
• InChIKey: BUTBLDIWFVEWSZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-N2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC Traditional name: (1S,2S)-N2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1H-indene-1,2-diamine
• Synonyms: (1S,2S)-N~2~-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)indane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.381372
• LogD (pH = 7.4): -0.19230056
• Log P: 1.5460552
• Molar Refractivity: 78.304 cm^3
• Polarizability: 28.970354 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -1.9
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 3