N-[(3S,4R)-1-(5-chloro-2-methoxybenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 427674
• Molecular Formular: C16H23ClN2O4S
• Molecular Mass: 374.88282
• Monoisotopic Mass: 374.10670591
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H23ClN2O4S/c1-4-5-11-9-19(10-14(11)18-24(3,21)22)16(20)13-8-12(17)6-7-15(13)23-2/h6-8,11,14,18H,4-5,9-10H2,1-3H3/t11-,14-/m1/s1
• InChIKey: GWLDNOUELIQFAP-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-chloro-2-methoxybenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-chloro-2-methoxybenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(5-chloro-2-methoxybenzoyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.5329895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5511724
• LogD (pH = 7.4): 1.5508928
• Log P: 1.5511761
• Molar Refractivity: 93.3774 cm^3
• Polarizability: 36.950085 Å^3
• Polar Surface Area: 75.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.72
• Polar Surface Area: 75.71 Å^2