N-[(3S,4R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 866238
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2cc3c(OCO3)cc2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H24N2O5S/c1-11(2)13-8-19(9-14(13)18-25(3,21)22)17(20)7-12-4-5-15-16(6-12)24-10-23-15/h4-6,11,13-14,18H,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AHKSLWBFKWPKLW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.550647
• LogD (pH = 7.4): 0.5502695
• Log P: 0.5506519
• Molar Refractivity: 91.8753 cm^3
• Polarizability: 37.06788 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4