N-[(3S,4R)-4-(4-methoxyphenyl)-1-(propane-2-sulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 529918
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)C(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-11(2)23(20,21)18-9-15(16(10-18)17-12(3)19)13-5-7-14(22-4)8-6-13/h5-8,11,15-16H,9-10H2,1-4H3,(H,17,19)/t15-,16+/m0/s1
• InChIKey: JHTBPWZWFALJNJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(propane-2-sulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(propane-2-sulfonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(isopropylsulfonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4153849
• LogD (pH = 7.4): 0.41538495
• Log P: 0.41538495
• Molar Refractivity: 88.2101 cm^3
• Polarizability: 35.243343 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.13
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4