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

• ChemBase ID: 781413
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: c1(N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)nc2c(o1)cccc2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nc2c(o1)cccc2
• InChI: InChI=1S/C15H21N3O3S/c1-3-6-11-9-18(10-13(11)17-22(2,19)20)15-16-12-7-4-5-8-14(12)21-15/h4-5,7-8,11,13,17H,3,6,9-10H2,1-2H3/t11-,13-/m1/s1
• InChIKey: JYBNDYAGWSOBDM-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9457158
• LogD (pH = 7.4): 1.9453704
• Log P: 1.9457237
• Molar Refractivity: 83.8046 cm^3
• Polarizability: 34.28025 Å^3
• Polar Surface Area: 75.44 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: 2.59
• LOG S: -3.77
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4