(3R,4S)-4-(5-methylfuran-2-yl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-amine

• ChemBase ID: 660491
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: S(=O)(=O)(N1C[C@H](c2oc(cc2)C)[C@H](C1)N)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H21N3O4S/c1-10-2-3-13(20-10)11-8-16(9-12(11)14)21(17,18)15-4-6-19-7-5-15/h2-3,11-12H,4-9,14H2,1H3/t11-,12-/m0/s1
• InChIKey: TWYAIEOFQUGVQG-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(5-methylfuran-2-yl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(5-methylfuran-2-yl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(5-methyl-2-furyl)-1-(4-morpholinylsulfonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9996963
• LogD (pH = 7.4): -2.5132675
• Log P: -1.1857748
• Molar Refractivity: 77.8645 cm^3
• Polarizability: 31.368874 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.58
• LOG S: -0.45
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 1