N-[(3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 313657
• Molecular Formular: C16H23ClN2O4S
• Molecular Mass: 374.88282
• Monoisotopic Mass: 374.10670591
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(cc2c(c1)OCO2)Cl)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C16H23ClN2O4S/c1-10(2)12-7-19(8-14(12)18-24(3,20)21)6-11-4-15-16(5-13(11)17)23-9-22-15/h4-5,10,12,14,18H,6-9H2,1-3H3/t12-,14+/m0/s1
• InChIKey: HCHHYMJFUSVRAC-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.45335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24697211
• LogD (pH = 7.4): 1.6519836
• Log P: 1.8179355
• Molar Refractivity: 92.2996 cm^3
• Polarizability: 37.410614 Å^3
• Polar Surface Area: 67.87 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: 2.7
• LOG S: -3.23
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4