(3R,4S)-4-cyclopropyl-1-(4-ethoxybenzenesulfonyl)pyrrolidin-3-amine

• ChemBase ID: 500092
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H22N2O3S/c1-2-20-12-5-7-13(8-6-12)21(18,19)17-9-14(11-3-4-11)15(16)10-17/h5-8,11,14-15H,2-4,9-10,16H2,1H3/t14-,15+/m1/s1
• InChIKey: FIHSRQMOKUDGRX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(4-ethoxybenzenesulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(4-ethoxybenzenesulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(4-ethoxyphenyl)sulfonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8513709
• LogD (pH = 7.4): -0.8245159
• Log P: 1.1241689
• Molar Refractivity: 81.5013 cm^3
• Polarizability: 32.92943 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.75
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4