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

• ChemBase ID: 562108
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2c(OC)cccc2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C18H28N2O4S/c1-4-7-15-12-20(13-16(15)19-25(3,22)23)18(21)11-10-14-8-5-6-9-17(14)24-2/h5-6,8-9,15-16,19H,4,7,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: VLOXYEFGKKAXSJ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(2-methoxyphenyl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3718617
• LogD (pH = 7.4): 1.371584
• Log P: 1.3718654
• Molar Refractivity: 97.225 cm^3
• Polarizability: 38.91431 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.89
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7