4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylbenzamide

• ChemBase ID: 355800
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2c(cc(cc2)Cl)C)C1)C1CC1)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-7-12(17)5-6-13(10)16(20)18-15-9-19(23(2,21)22)8-14(15)11-3-4-11/h5-7,11,14-15H,3-4,8-9H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: UNFOPLOLBAASAH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylbenzamide
• IUPAC Traditional name: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylbenzamide
• Synonyms: 4-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6009929
• LogD (pH = 7.4): 1.6009932
• Log P: 1.6009932
• Molar Refractivity: 90.1008 cm^3
• Polarizability: 35.451782 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.07
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3