N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 381371
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOC)C1)C1CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C19H27FN2O3/c1-24-8-7-19(23)21-18-12-22(11-16(18)13-3-4-13)10-14-5-6-15(25-2)9-17(14)20/h5-6,9,13,16,18H,3-4,7-8,10-12H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
• InChIKey: FNQMMGIQLVAIIR-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-fluoro-4-methoxybenzyl)-3-pyrrolidinyl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45287198
• LogD (pH = 7.4): 1.2372574
• Log P: 1.6798146
• Molar Refractivity: 94.1571 cm^3
• Polarizability: 36.592625 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: 1.53
• LOG S: -3.06
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8