(2S)-2-amino-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}butan-1-one

• ChemBase ID: 431028
• Molecular Formular: C14H28N4O
• Molecular Mass: 268.39832
• Monoisotopic Mass: 268.22631154
• SMILES: N1(C(=O)[C@@H](N)CC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CC[C@@H](C(=O)N1CCN(C2(C1)CCN(CC2)C)C)N
• InChI: InChI=1S/C14H28N4O/c1-4-12(15)13(19)18-10-9-17(3)14(11-18)5-7-16(2)8-6-14/h12H,4-11,15H2,1-3H3/t12-/m0/s1
• InChIKey: LDRSFXVRDBIASZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}butan-1-one
• Synonyms: (2S)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-1-oxobutan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.948241
• LogD (pH = 7.4): -3.2705505
• Log P: -0.61808497
• Molar Refractivity: 78.0277 cm^3
• Polarizability: 30.845705 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -1.76
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2