N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-4-(methoxymethyl)benzamide

• ChemBase ID: 519301
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2ccc(cc2)COC)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)COC)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-4-5-15-10-19(24(3,21)22)11-16(15)18-17(20)14-8-6-13(7-9-14)12-23-2/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,18,20)/t15-,16-/m0/s1
• InChIKey: XMQXZSVKDDEDST-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98057914
• LogD (pH = 7.4): 0.9805793
• Log P: 0.9805793
• Molar Refractivity: 93.6765 cm^3
• Polarizability: 36.87735 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: 1.87
• LOG S: -3.38
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6