(3R,4S)-1-(2-methoxybenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 337319
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C14H22N2O3S/c1-10(2)11-8-16(9-12(11)15)20(17,18)14-7-5-4-6-13(14)19-3/h4-7,10-12H,8-9,15H2,1-3H3/t11-,12+/m1/s1
• InChIKey: JYIOGSVFBGCGPJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2-methoxybenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-(2-methoxybenzenesulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-[(2-methoxyphenyl)sulfonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7445292
• LogD (pH = 7.4): -0.7181556
• Log P: 1.2310869
• Molar Refractivity: 78.5549 cm^3
• Polarizability: 31.817768 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -2.14
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3