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

• ChemBase ID: 790684
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2cocc2)C1)C1CC1)C
• Canonical SMILES: O=C(c1cocc1)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O4S/c1-22(19,20)7-5-17-8-13(11-2-3-11)14(9-17)16-15(18)12-4-6-21-10-12/h4,6,10-11,13-14H,2-3,5,7-9H2,1H3,(H,16,18)/t13-,14+/m1/s1
• InChIKey: IWPZTDDHTSDLNK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5222086
• LogD (pH = 7.4): -0.47833782
• Log P: -0.41846797
• Molar Refractivity: 82.9634 cm^3
• Polarizability: 32.759212 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: 0.18
• LOG S: -3.04
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6