N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide

• ChemBase ID: 776310
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCOC)c(ccc(c1)F)OC
• Canonical SMILES: COCCCN1C[C@@H]([C@H](C1)NC(=O)c1cc(F)ccc1OC)C1CC1
• InChI: InChI=1S/C19H27FN2O3/c1-24-9-3-8-22-11-16(13-4-5-13)17(12-22)21-19(23)15-10-14(20)6-7-18(15)25-2/h6-7,10,13,16-17H,3-5,8-9,11-12H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: SQESNTFLDUFWHW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methoxypropyl)-3-pyrrolidinyl]-5-fluoro-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4190956
• LogD (pH = 7.4): 0.1938891
• Log P: 1.7596089
• Molar Refractivity: 94.9711 cm^3
• Polarizability: 36.386536 Å^3
• Polar Surface Area: 50.8 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: 2.11
• LOG S: -3.56
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8