N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase ID: 628430
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: n1(cc(c2c1cccc2)SCC(=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)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H24N2OS/c1-21-11-18(15-6-2-3-8-17(15)21)23-12-19(22)20-16-10-9-13-5-4-7-14(13)16/h2-3,6,8,11,13-14,16H,4-5,7,9-10,12H2,1H3,(H,20,22)/t13-,14-,16-/m0/s1
• InChIKey: OWAMAHGVJHOUTH-DZKIICNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• Synonyms: 2-[(1-methyl-1H-indol-3-yl)thio]-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4948204
• LogD (pH = 7.4): 3.4948204
• Log P: 3.4948204
• Molar Refractivity: 95.9834 cm^3
• Polarizability: 38.537426 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.94
• LOG S: -4.96
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4