N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-propoxyacetamide

• ChemBase ID: 629251
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)COCCC)C1)C(C)C
• Canonical SMILES: CCCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cncn1C
• InChI: InChI=1S/C17H30N4O2/c1-5-6-23-11-17(22)19-16-10-21(9-15(16)13(2)3)8-14-7-18-12-20(14)4/h7,12-13,15-16H,5-6,8-11H2,1-4H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: ZPNYNAKDONHHTR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-propoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]-2-propoxyacetamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-2-propoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2986116
• LogD (pH = 7.4): 0.26365224
• Log P: 0.82603455
• Molar Refractivity: 91.5819 cm^3
• Polarizability: 35.542805 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: 0.49
• LOG S: -1.97
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8