N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-methanesulfonamidopropanamide

• ChemBase ID: 564484
• Molecular Formular: C12H22N2O3S
• Molecular Mass: 274.37968
• Monoisotopic Mass: 274.13511357
• SMILES: S(=O)(=O)(NCCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCNS(=O)(=O)C
• InChI: InChI=1S/C12H22N2O3S/c1-18(16,17)13-8-7-12(15)14-11-6-5-9-3-2-4-10(9)11/h9-11,13H,2-8H2,1H3,(H,14,15)/t9-,10-,11-/m0/s1
• InChIKey: FJIXXMLVJRSZIB-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-methanesulfonamidopropanamide
• Synonyms: N~3~-(methylsulfonyl)-N~1~-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19230822
• LogD (pH = 7.4): -0.19236566
• Log P: -0.1923074
• Molar Refractivity: 68.6987 cm^3
• Polarizability: 27.949648 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -1.69
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4