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

• ChemBase ID: 696022
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-7-10-21(26-14)18-12-24(13-20(18)22-15(2)25)11-17-9-8-16-5-3-4-6-19(16)23-17/h3-10,18,20H,11-13H2,1-2H3,(H,22,25)/t18-,20-/m1/s1
• InChIKey: ZFOROTKXFFYDAN-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(2-quinolinylmethyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06313609
• LogD (pH = 7.4): 1.7196181
• Log P: 2.1019409
• Molar Refractivity: 99.8052 cm^3
• Polarizability: 40.072437 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.58
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4