N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[(2-methoxyethyl)(methyl)amino]propanamide

• ChemBase ID: 735571
• Molecular Formular: C15H28N2O2
• Molecular Mass: 268.39502
• Monoisotopic Mass: 268.21507815
• SMILES: [C@@H]1(NC(=O)CCN(CCOC)C)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: COCCN(CCC(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C15H28N2O2/c1-17(10-11-19-2)9-8-15(18)16-14-7-6-12-4-3-5-13(12)14/h12-14H,3-11H2,1-2H3,(H,16,18)/t12-,13-,14-/m0/s1
• InChIKey: DYNPZVWRMFBPFL-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[(2-methoxyethyl)(methyl)amino]propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-[(2-methoxyethyl)(methyl)amino]propanamide
• Synonyms: N~3~-(2-methoxyethyl)-N~3~-methyl-N~1~-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.041561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8477001
• LogD (pH = 7.4): -0.18564178
• Log P: 1.26246
• Molar Refractivity: 76.7667 cm^3
• Polarizability: 30.32565 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.76
• LOG S: -1.81
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7