4-oxo-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide

• ChemBase ID: 373530
• Molecular Formular: C16H23N3O3S2
• Molecular Mass: 369.50212
• Monoisotopic Mass: 369.11808361
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC(C)C)CC1)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C
• InChI: InChI=1S/C16H23N3O3S2/c1-10(2)17-12-4-5-13(12)19-24(21,22)11-3-6-15-14(9-11)18-16(20)7-8-23-15/h3,6,9-10,12-13,17,19H,4-5,7-8H2,1-2H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: CAEWJFUCPPHYJH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105389
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6481729
• LogD (pH = 7.4): -0.26471722
• Log P: 1.155812
• Molar Refractivity: 97.6972 cm^3
• Polarizability: 38.355915 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -2.33
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4