N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide

• ChemBase ID: 410157
• Molecular Formular: C17H22N2O3S2
• Molecular Mass: 366.49818
• Monoisotopic Mass: 366.10718457
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)S(=O)(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H22N2O3S2/c20-17-8-9-23-16-7-5-12(10-15(16)18-17)24(21,22)19-14-6-4-11-2-1-3-13(11)14/h5,7,10-11,13-14,19H,1-4,6,8-9H2,(H,18,20)/t11-,13-,14-/m0/s1
• InChIKey: UYGZAORDTFTMJW-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.061335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.49097
• LogD (pH = 7.4): 2.490142
• Log P: 2.4909804
• Molar Refractivity: 97.1562 cm^3
• Polarizability: 37.942196 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.97
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2