N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 649367
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](c2oc(cc2)C)CN(C1)CCN1C(=O)CCC1)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1NS(=O)(=O)C)CCN1CCCC1=O
• InChI: InChI=1S/C16H25N3O4S/c1-12-5-6-15(23-12)13-10-18(11-14(13)17-24(2,21)22)8-9-19-7-3-4-16(19)20/h5-6,13-14,17H,3-4,7-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: MLOVMUWQHJSHGK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-(5-methyl-2-furyl)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.913864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4951441
• LogD (pH = 7.4): -1.0731851
• Log P: -0.8940781
• Molar Refractivity: 90.5801 cm^3
• Polarizability: 35.87498 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -3.16