N-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 429095
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• InChI: InChI=1S/C17H26N2O3/c1-2-3-13-6-7-14(22-13)8-19-9-15(12-4-5-12)16(10-19)18-17(21)11-20/h6-7,12,15-16,20H,2-5,8-11H2,1H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: YGEFUEHSFLHADB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-propyl-2-furyl)methyl]-3-pyrrolidinyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.601172
• LogD (pH = 7.4): 0.17294645
• Log P: 1.0415436
• Molar Refractivity: 84.6925 cm^3
• Polarizability: 32.961803 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.02
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7