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

• ChemBase ID: 774597
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H24N2O4S/c1-24(20,21)18-15-11-19(10-14(15)13-3-4-13)9-12-2-5-16-17(8-12)23-7-6-22-16/h2,5,8,13-15,18H,3-4,6-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: PLBJQRYSRFVQAS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5172681
• LogD (pH = 7.4): 0.17865059
• Log P: 0.640064
• Molar Refractivity: 90.8831 cm^3
• Polarizability: 36.615955 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: 1.26
• LOG S: -1.84
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4