9-[(2R)-2-aminopropanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 319086
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](N)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)C(=O)[C@H](N)C
• InChI: InChI=1S/C19H27N3O2/c1-15(20)18(24)21-11-9-19(10-12-21)8-7-17(23)22(14-19)13-16-5-3-2-4-6-16/h2-6,15H,7-14,20H2,1H3/t15-/m1/s1
• InChIKey: AGXJSKUFYYILBD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-2-aminopropanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2R)-2-aminopropanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-D-alanyl-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9794225
• LogD (pH = 7.4): -0.34985626
• Log P: 0.6707147
• Molar Refractivity: 93.8876 cm^3
• Polarizability: 36.750877 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.61
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3