2-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)-3,5-dimethoxybenzoic acid

• ChemBase ID: 600445
• Molecular Formular: C17H25NO5
• Molecular Mass: 323.3841
• Monoisotopic Mass: 323.17327291
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN([C@@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C17H25NO5/c1-18(14-6-4-5-7-15(14)19)10-13-12(17(20)21)8-11(22-2)9-16(13)23-3/h8-9,14-15,19H,4-7,10H2,1-3H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: ZUXGHKKMAADZPP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)-3,5-dimethoxybenzoic acid
• Synonyms: 2-{[[(1R*,2S*)-2-hydroxycyclohexyl](methyl)amino]methyl}-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8429306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7496783
• LogD (pH = 7.4): -0.7656739
• Log P: -0.74961066
• Molar Refractivity: 87.159 cm^3
• Polarizability: 33.86257 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -3.55
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6