N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 735168
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2cc3c(OCO3)cc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc2c(c1)OCO2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S/c1-3-4-12-8-18(24(2,20)21)9-13(12)17-16(19)11-5-6-14-15(7-11)23-10-22-14/h5-7,12-13H,3-4,8-10H2,1-2H3,(H,17,19)/t12-,13-/m0/s1
• InChIKey: DIYSVDBYFISAMZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.695456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72803587
• LogD (pH = 7.4): 0.72803605
• Log P: 0.72803605
• Molar Refractivity: 87.8763 cm^3
• Polarizability: 35.032623 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: 1.54
• LOG S: -3.1
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4