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

• ChemBase ID: 622820
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCn1c(ncc1)C)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCn1ccnc1C)C1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-4-16-13-23(17-6-11-25-12-7-17)14-18(16)21-19(24)5-9-22-10-8-20-15(22)2/h8,10,16-18H,3-7,9,11-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: JTVIHUKVSCKRCM-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.764469
• LogD (pH = 7.4): -1.7003869
• Log P: 0.62973946
• Molar Refractivity: 98.5327 cm^3
• Polarizability: 38.502075 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7