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

• ChemBase ID: 351706
• Molecular Formular: C13H24N2O3S
• Molecular Mass: 288.40626
• Monoisotopic Mass: 288.15076364
• SMILES: S(=O)(=O)(N(CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H24N2O3S/c1-15(19(2,17)18)9-8-13(16)14-12-7-6-10-4-3-5-11(10)12/h10-12H,3-9H2,1-2H3,(H,14,16)/t10-,11-,12-/m0/s1
• InChIKey: AOFXZTDFUQPUFM-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.031368528
• LogD (pH = 7.4): 0.031368658
• Log P: 0.031368665
• Molar Refractivity: 73.5954 cm^3
• Polarizability: 29.780678 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.46
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4