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

• ChemBase ID: 465896
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1occc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCc1ccco1
• InChI: InChI=1S/C15H24N2O4S/c1-11(2)13-9-17(22(3,19)20)10-14(13)16-15(18)7-6-12-5-4-8-21-12/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3,(H,16,18)/t13-,14+/m1/s1
• InChIKey: TWRLBWHEKASPBN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]propanamide
• Synonyms: 3-(2-furyl)-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27632618
• LogD (pH = 7.4): 0.27632624
• Log P: 0.27632627
• Molar Refractivity: 83.2543 cm^3
• Polarizability: 33.302727 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.72
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5