N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 395229
• Molecular Formular: C16H21N3O3S2
• Molecular Mass: 367.48624
• Monoisotopic Mass: 367.10243355
• SMILES: N1(C(=O)c2cc3scnc3cc2)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)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H21N3O3S2/c1-3-4-12-8-19(9-14(12)18-24(2,21)22)16(20)11-5-6-13-15(7-11)23-10-17-13/h5-7,10,12,14,18H,3-4,8-9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: WMHHXXBMSQXOFL-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.533002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2449516
• LogD (pH = 7.4): 1.2447444
• Log P: 1.2450285
• Molar Refractivity: 93.1801 cm^3
• Polarizability: 37.803177 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.49
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4