N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 435914
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cc2ccc(cc2)OC)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1ccc(cc1)OC)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-4-5-14-11-19(24(3,21)22)12-16(14)18-17(20)10-13-6-8-15(23-2)9-7-13/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,18,20)/t14-,16-/m0/s1
• InChIKey: PAHLJXFPXOYXDP-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• Synonyms: 2-(4-methoxyphenyl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9272967
• LogD (pH = 7.4): 0.9272967
• Log P: 0.9272967
• Molar Refractivity: 92.624 cm^3
• Polarizability: 37.077477 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.25
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6