N-[(3S,4R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 613850
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-16-7-9-19(10-8-16)21-14-27(15-22(21)25-17(2)28)13-20-12-24-23(26-20)11-18-5-3-4-6-18/h7-10,12,18,21-22H,3-6,11,13-15H2,1-2H3,(H,24,26)(H,25,28)/t21-,22+/m0/s1
• InChIKey: SLUZUYBQWXSYTE-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.257215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9977454
• LogD (pH = 7.4): 2.5620904
• Log P: 2.9548578
• Molar Refractivity: 112.1631 cm^3
• Polarizability: 43.64297 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -4.15
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6