N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 628708
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2occc2)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccco1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C15H24N2O4S/c1-11(2)12-9-17(6-8-22(3,19)20)10-13(12)16-15(18)14-5-4-7-21-14/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,16,18)/t12-,13+/m1/s1
• InChIKey: UFKUSXGJOCSZTO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1332537
• LogD (pH = 7.4): -0.09388117
• Log P: -0.03474094
• Molar Refractivity: 84.6431 cm^3
• Polarizability: 33.476837 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.1
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6