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

• ChemBase ID: 660905
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1cnccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-13-5-7-18(25-13)16-11-22(12-17(16)21-14(2)23)19(24)8-6-15-4-3-9-20-10-15/h3-5,7,9-10,16-17H,6,8,11-12H2,1-2H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: ZUGMABZKGYWRRW-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33455998
• LogD (pH = 7.4): 0.4251495
• Log P: 0.4264717
• Molar Refractivity: 93.2307 cm^3
• Polarizability: 35.93029 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -1.38
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5