2-methoxy-N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methylpropanamide

• ChemBase ID: 500624
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-13(2)16-11-22(10-14-9-15(24-5)7-8-20-14)12-17(16)21-18(23)19(3,4)25-6/h7-9,13,16-17H,10-12H2,1-6H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: MCYWYQQSOVQWOA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[(4-methoxy-2-pyridinyl)methyl]-3-pyrrolidinyl}-2-methoxy-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.8305855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14167048
• LogD (pH = 7.4): 1.4862899
• Log P: 1.6291554
• Molar Refractivity: 97.5716 cm^3
• Polarizability: 38.583054 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.88
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7