(3S,4S)-1-(1-benzothiophene-2-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 728968
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: N1(C(=O)c2sc3c(c2)cccc3)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C17H20N2O3S/c20-14-11-19(10-13(14)18-5-7-22-8-6-18)17(21)16-9-12-3-1-2-4-15(12)23-16/h1-4,9,13-14,20H,5-8,10-11H2/t13-,14-/m0/s1
• InChIKey: UDSYYRMUUMGKSL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-benzothiophene-2-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-benzothiophene-2-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(1-benzothien-2-ylcarbonyl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0614241
• LogD (pH = 7.4): 1.3329164
• Log P: 1.3377538
• Molar Refractivity: 88.8113 cm^3
• Polarizability: 35.460842 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.32
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2