N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 555724
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)C(=O)CN(Cc1ccncc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-19(27-14)17-11-24(12-18(17)22-15(2)25)20(26)13-23(3)10-16-6-8-21-9-7-16/h4-9,17-18H,10-13H2,1-3H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: FGHDECUMIYIDSF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.607922
• LogD (pH = 7.4): -0.3454179
• Log P: -0.23646517
• Molar Refractivity: 101.9494 cm^3
• Polarizability: 39.294052 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -1.46
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6