N-[(3R,4S)-4-cyclopropyl-1-[3-(furan-2-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 648786
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCc2occc2)C1)C1CC1)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)CCc1ccco1
• InChI: InChI=1S/C15H22N2O4S/c1-22(19,20)16-14-10-17(9-13(14)11-4-5-11)15(18)7-6-12-3-2-8-21-12/h2-3,8,11,13-14,16H,4-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: PSEZKMDTDBDNOO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[3-(furan-2-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[3-(furan-2-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(2-furyl)propanoyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.39834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18740462
• LogD (pH = 7.4): -0.18778567
• Log P: -0.18739964
• Molar Refractivity: 81.4521 cm^3
• Polarizability: 32.589317 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: 0.9
• LOG S: -2.35
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5