N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(dimethylcarbamoyl)amino]acetamide

• ChemBase ID: 550751
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: C(=O)(NCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)N(C)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CNC(=O)N(C)C
• InChI: InChI=1S/C13H23N3O2/c1-16(2)13(18)14-8-12(17)15-11-7-6-9-4-3-5-10(9)11/h9-11H,3-8H2,1-2H3,(H,14,18)(H,15,17)/t9-,10-,11-/m0/s1
• InChIKey: RPXDBLJDVCUTDM-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(dimethylcarbamoyl)amino]acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(dimethylcarbamoyl)amino]acetamide
• Synonyms: N~2~-[(dimethylamino)carbonyl]-N~1~-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18944764
• LogD (pH = 7.4): 0.18944764
• Log P: 0.18944764
• Molar Refractivity: 68.8684 cm^3
• Polarizability: 26.794296 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.15
• LOG S: -2.03
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3