N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 357159
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc2c(OCCO2)cc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H26N2O4S/c1-12(2)14-10-19(11-15(14)18-24(3,20)21)9-13-4-5-16-17(8-13)23-7-6-22-16/h4-5,8,12,14-15,18H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QOMOXORCSRDJEH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.459093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1256152
• LogD (pH = 7.4): 0.59105414
• Log P: 1.1037899
• Molar Refractivity: 92.6853 cm^3
• Polarizability: 37.33576 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: 1.78
• LOG S: -2.3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4