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

• ChemBase ID: 666513
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-12-7-8-18(25-12)14-9-23(10-17(14)20-13(2)24)11-19-21-15-5-3-4-6-16(15)22-19/h3-8,14,17H,9-11H2,1-2H3,(H,20,24)(H,21,22)/t14-,17-/m1/s1
• InChIKey: ZZUPPTYOOUOGFF-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27370784
• LogD (pH = 7.4): 1.0795572
• Log P: 1.222239
• Molar Refractivity: 94.6436 cm^3
• Polarizability: 37.76125 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.68
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 4