N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-fluoro-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 531960
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)C)C(C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C
• InChI: InChI=1S/C16H23FN2O4S/c1-10(2)13-8-19(11(3)20)9-15(13)18-24(21,22)12-5-6-16(23-4)14(17)7-12/h5-7,10,13,15,18H,8-9H2,1-4H3/t13-,15+/m1/s1
• InChIKey: ZDCWWDRLGOXYRM-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-fluoro-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-3-fluoro-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1926069
• LogD (pH = 7.4): 1.1903894
• Log P: 1.1926354
• Molar Refractivity: 88.2151 cm^3
• Polarizability: 34.943745 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: 2.84
• LOG S: -4.24
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4