(3R,4S)-1-(3-chlorobenzenesulfonyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 651286
• Molecular Formular: C13H17ClN2O2S
• Molecular Mass: 300.80428
• Monoisotopic Mass: 300.06992647
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H17ClN2O2S/c14-10-2-1-3-11(6-10)19(17,18)16-7-12(9-4-5-9)13(15)8-16/h1-3,6,9,12-13H,4-5,7-8,15H2/t12-,13+/m1/s1
• InChIKey: GHFPJOXPXZBIGG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-chlorobenzenesulfonyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(3-chlorobenzenesulfonyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3-chlorophenyl)sulfonyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.446463
• LogD (pH = 7.4): -0.4196079
• Log P: 1.5290768
• Molar Refractivity: 75.0943 cm^3
• Polarizability: 30.460918 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -2.61
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2