N-[(3S,4R)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 617049
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(=O)CCn2c(ncc2)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C16H26N4O2/c1-4-5-14-10-20(11-15(14)18-13(3)21)16(22)6-8-19-9-7-17-12(19)2/h7,9,14-15H,4-6,8,10-11H2,1-3H3,(H,18,21)/t14-,15-/m1/s1
• InChIKey: ZPIWWUBKHCNCRT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.700197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1170224
• LogD (pH = 7.4): -0.34826663
• Log P: -0.1045523
• Molar Refractivity: 84.3284 cm^3
• Polarizability: 32.710438 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -2.81
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6