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

• ChemBase ID: 519400
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C21H30N4O2/c1-16(2)20-13-25(14-21(20)23-17(3)26)12-18-4-6-19(7-5-18)27-11-10-24-9-8-22-15-24/h4-9,15-16,20-21H,10-14H2,1-3H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: DUACOSBZSVSZBA-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-isopropyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6550578
• LogD (pH = 7.4): 0.5357334
• Log P: 1.8448743
• Molar Refractivity: 106.5306 cm^3
• Polarizability: 41.433067 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.18
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8