5-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 742683
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@@H]([C@H](C1)N(C)C)CCC)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H28N2O3/c1-5-6-14-11-20(12-16(14)19(2)3)10-13-7-8-17(23-4)15(9-13)18(21)22/h7-9,14,16H,5-6,10-12H2,1-4H3,(H,21,22)/t14-,16-/m0/s1
• InChIKey: GDEFUAXILSVVNY-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2010322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28758997
• LogD (pH = 7.4): 0.01229217
• Log P: 0.012527891
• Molar Refractivity: 92.5242 cm^3
• Polarizability: 35.905464 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.49
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7