2-methanesulfonamido-N-[(3R,4S)-1-(2-methoxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 410124
• Molecular Formular: C15H25N3O5S
• Molecular Mass: 359.4411
• Monoisotopic Mass: 359.15149192
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](c2oc(cc2)C)CN(C1)CCOC)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)c1ccc(o1)C)NC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H25N3O5S/c1-11-4-5-14(23-11)12-9-18(6-7-22-2)10-13(12)17-15(19)8-16-24(3,20)21/h4-5,12-13,16H,6-10H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
• InChIKey: MYWHWQZWVDIQQB-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[(3R,4S)-1-(2-methoxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[(3R,4S)-1-(2-methoxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N~1~-[(3R*,4S*)-1-(2-methoxyethyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.150362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7829967
• LogD (pH = 7.4): -2.0559664
• Log P: -1.5188786
• Molar Refractivity: 89.2415 cm^3
• Polarizability: 35.494408 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.51
• LOG S: -2.69
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 7