2-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase ID: 616108
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C19H28N2O5/c1-25-13-8-14(19(23)24)15(18(9-13)26-2)10-20-11-16(17(22)12-20)21-6-4-3-5-7-21/h8-9,16-17,22H,3-7,10-12H2,1-2H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: BYQJGLRLKDAJTH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• Synonyms: 2-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.6605577
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3892614
• LogD (pH = 7.4): -1.3543221
• Log P: -1.3509152
• Molar Refractivity: 98.6081 cm^3
• Polarizability: 38.342575 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.31
• LOG S: -2.98
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 6