N-[(3R,4S)-4-cyclopropyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 761266
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C17H24N2O4S/c1-11-8-14(6-7-17(11)23-3)24(21,22)19-9-15(13-4-5-13)16(10-19)18-12(2)20/h6-8,13,15-16H,4-5,9-10H2,1-3H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: FTQPSCLAJYUPGC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)sulfonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.845981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0996288
• LogD (pH = 7.4): 1.0996289
• Log P: 1.0996289
• Molar Refractivity: 91.2377 cm^3
• Polarizability: 36.24989 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: 2.23
• LOG S: -3.67
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4