N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propanamide

• ChemBase ID: 713736
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: [C@@H]1(NC(=O)CCN2CCN(CCC2)C)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H31N3O/c1-19-9-3-10-20(13-12-19)11-8-17(21)18-16-7-6-14-4-2-5-15(14)16/h14-16H,2-13H2,1H3,(H,18,21)/t14-,15-,16-/m0/s1
• InChIKey: IZVDPVHSWSJINI-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propanamide
• Synonyms: 3-(4-methyl-1,4-diazepan-1-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.120724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.461159
• LogD (pH = 7.4): -0.93804973
• Log P: 1.2165148
• Molar Refractivity: 86.6387 cm^3
• Polarizability: 34.11747 Å^3
• Polar Surface Area: 35.58 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: 1.71
• LOG S: -2.8
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4