N-[(3S,4R)-1-(2-methylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 416877
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C(=O)c2c(occ2)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccoc1C
• InChI: InChI=1S/C15H22N2O3/c1-4-5-12-8-17(9-14(12)16-11(3)18)15(19)13-6-7-20-10(13)2/h6-7,12,14H,4-5,8-9H2,1-3H3,(H,16,18)/t12-,14-/m1/s1
• InChIKey: VIEAHMNHMSLGAI-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-methylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-methylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2-methyl-3-furoyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9495705
• LogD (pH = 7.4): 0.94957066
• Log P: 0.94957066
• Molar Refractivity: 76.1715 cm^3
• Polarizability: 28.883602 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.16
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4