N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 488730
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: N1(C[C@H](NC(=O)CCOC)[C@H](C1)CCC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1CCC)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H32N4O2/c1-5-6-16-13-23(14-17(16)21-19(24)9-10-25-4)12-15-7-8-18(20-11-15)22(2)3/h7-8,11,16-17H,5-6,9-10,12-14H2,1-4H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: NMOKVJNJTAUABJ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• Synonyms: N-((3R*,4S*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-propyl-3-pyrrolidinyl)-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.391544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.819856
• LogD (pH = 7.4): 0.9734439
• Log P: 1.8008883
• Molar Refractivity: 101.9173 cm^3
• Polarizability: 39.04496 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.94
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9